ISDA: 8C6S

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: TUU

IUPAC Name: 4-(1,4-diazepan-1-ylsulfonyl)isoquinoline

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(c1cncc2ccccc12)N1CCCNCC1

InChI: InChI=1S/C14H17N3O2S/c18-20(19,17-8-3-6-15-7-9-17)14-11-16-10-12-4-1-2-5-13(12)14/h1-2,4-5,10-11,15H,3,6-9H2

InChI Key: YLQVZQMUQBENIS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H17 N3 O2 S

Molecular weight: 291.369

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-(1,4-diazepan-1-ylsulfonyl)isoquinoline

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H17N3O2S/c18-20(19,17-8-3-6-15-7-9-17)14-11-16-10-12-4-1-2-5-13(12)14/h1-2,4-5,10-11,15H,3,6-9H2
InChIKey	InChI	1.06	YLQVZQMUQBENIS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=[S](=O)(N1CCCNCC1)c2cncc3ccccc23
SMILES	CACTVS	3.385	O=[S](=O)(N1CCCNCC1)c2cncc3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2S(=O)(=O)N3CCCNCC3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2S(=O)(=O)N3CCCNCC3

Chemical Database Mapping

Database	Reference ID
PubChem	71714736