ISDA: 6Z58

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: Q9B

IUPAC Name: 8,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-7-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1NCCCCCNc2ccn3ncc(c3n2)-c2cccc1c2

InChI: InChI=1S/C18H19N5O/c24-18-14-6-4-5-13(11-14)15-12-21-23-10-7-16(22-17(15)23)19-8-2-1-3-9-20-18/h4-7,10-12H,1-3,8-9H2,(H,19,22)(H,20,24)

InChI Key: FZYFWWFZJSULHK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H19 N5 O

Molecular weight: 321.376

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 0

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C18H19N5O/c24-18-14-6-4-5-13(11-14)15-12-21-23-10-7-16(22-17(15)23)19-8-2-1-3-9-20-18/h4-7,10-12H,1-3,8-9H2,(H,19,22)(H,20,24)
InChIKey	InChI	1.03	FZYFWWFZJSULHK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1NCCCCCNc2ccn3ncc(c4cccc1c4)c3n2
SMILES	CACTVS	3.385	O=C1NCCCCCNc2ccn3ncc(c4cccc1c4)c3n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc-2cc(c1)C(=O)NCCCCCNc3ccn4c(c2cn4)n3
SMILES	OpenEye OEToolkits	2.0.7	c1cc-2cc(c1)C(=O)NCCCCCNc3ccn4c(c2cn4)n3

Chemical Database Mapping

Database	Reference ID
PubChem	146672978