2-[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C33H29N3OS — CID 23831310

IUPAC2-[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(Sc1nc2c(cc1C#N)CC(c1ccccc1)CC2)C(=O)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C33H29N3OS/c1-22(33(37)36-30-13-7-5-11-24(30)15-16-25-12-6-8-14-31(25)36)38-32-28(21-34)20-27-19-26(17-18-29(27)35-32)23-9-3-2-4-10-23/h2-14,20,22,26H,15-19H2,1H3
InChIKeyKMDTXXXPOXCZMF-UHFFFAOYSA-N
MW515.68 g/mol
LogP7.17
Rot. Bonds4

About 2-[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 23831310) has the molecular formula C33H29N3OS and a molecular weight of 515.68 g/mol. Its IUPAC name is 2-[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID23831310
Molecular FormulaC33H29N3OS
Molecular Weight515.68 g/mol
Exact Mass515.20
IUPAC Name2-[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(Sc1nc2c(cc1C#N)CC(c1ccccc1)CC2)C(=O)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C33H29N3OS/c1-22(33(37)36-30-13-7-5-11-24(30)15-16-25-12-6-8-14-31(25)36)38-32-28(21-34)20-27-19-26(17-18-29(27)35-32)23-9-3-2-4-10-23/h2-14,20,22,26H,15-19H2,1H3
InChIKeyKMDTXXXPOXCZMF-UHFFFAOYSA-N
XLogP7.17
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoic acid
CID 53269842
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide
CID 23830462
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 23970591
N-(5-chloro-2-methylphenyl)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide
CID 23886611
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide
CID 23801718
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diphenylbutanamide
CID 23742434
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)propanamide
CID 23914732
2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23744254
2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide
CID 23743351
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide
CID 23743182
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-naphthalen-1-ylbutanamide
CID 23771561
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide
CID 23857941

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 23831310) is 2-[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CC(Sc1nc2c(cc1C#N)CC(c1ccccc1)CC2)C(=O)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of 2-[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is KMDTXXXPOXCZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3OS/c1-22(33(37)36-30-13-7-5-11-24(30)15-16-25-12-6-8-14-31(25)36)38-32-28(21-34)20-27-19-26(17-18-29(27)35-32)23-9-3-2-4-10-23/h2-14,20,22,26H,15-19H2,1H3.
What are the key properties of 2-[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 515.68 g/mol, XLogP of 7.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 23831310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).