ISDA: 7DPO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: HFU

IUPAC Name: 5-(1-naphthoyl)-11-methyl-8-((methylsulfonyl)methyl)-4,5-dihydro-2,3a1,5-triazadibenzo[cd,h]azulen-1(2H)-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1cccc2ccccc12)N1Cc2c[nH]c(=O)c3ccc(n23)-c2ccccc21

InChI: InChI=1S/C25H17N3O2/c29-24-23-13-12-22-20-9-3-4-11-21(20)27(15-17(14-26-24)28(22)23)25(30)19-10-5-7-16-6-1-2-8-18(16)19/h1-14H,15H2,(H,26,29)

InChI Key: ICITZHBUJASTKK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C28 H23 N3 O4 S

Molecular weight: 497.565

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C28H23N3O4S/c1-17-12-25-23-13-18(16-36(2,34)35)10-11-24(23)30(15-20-14-29-27(32)26(17)31(20)25)28(33)22-9-5-7-19-6-3-4-8-21(19)22/h3-14H,15-16H2,1-2H3,(H,29,32)
InChIKey	InChI	1.03	SVWVGWHDUPYUFQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc2n3C(=CNC(=O)c13)CN(C(=O)c4cccc5ccccc45)c6ccc(C[S](C)(=O)=O)cc26
SMILES	CACTVS	3.385	Cc1cc2n3C(=CNC(=O)c13)CN(C(=O)c4cccc5ccccc45)c6ccc(C[S](C)(=O)=O)cc26
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc-2n3c1C(=O)NC=C3CN(c4c2cc(cc4)CS(=O)(=O)C)C(=O)c5cccc6c5cccc6
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc-2n3c1C(=O)NC=C3CN(c4c2cc(cc4)CS(=O)(=O)C)C(=O)c5cccc6c5cccc6

Chemical Database Mapping

Database	Reference ID
PubChem	162371059

Feedback Form