4-[(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)methyl]benzonitrile

C20H17N3O — CID 18940569

IUPAC4-[(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)C3CCCC3=Nc3ccccc32)cc1
InChIInChI=1S/C20H17N3O/c21-12-14-8-10-15(11-9-14)13-23-19-7-2-1-5-18(19)22-17-6-3-4-16(17)20(23)24/h1-2,5,7-11,16H,3-4,6,13H2
InChIKeyCODCMEDOYVKACO-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.98
Rot. Bonds2

About 4-[(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)methyl]benzonitrile

4-[(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)methyl]benzonitrile (PubChem CID 18940569) has the molecular formula C20H17N3O and a molecular weight of 315.38 g/mol. Its IUPAC name is 4-[(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)methyl]benzonitrile
PubChem CID18940569
Molecular FormulaC20H17N3O
Molecular Weight315.38 g/mol
Exact Mass315.14
IUPAC Name4-[(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)C3CCCC3=Nc3ccccc32)cc1
InChIInChI=1S/C20H17N3O/c21-12-14-8-10-15(11-9-14)13-23-19-7-2-1-5-18(19)22-17-6-3-4-16(17)20(23)24/h1-2,5,7-11,16H,3-4,6,13H2
InChIKeyCODCMEDOYVKACO-UHFFFAOYSA-N
XLogP3.98
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)methyl]benzonitrile (CID 18940569) is 4-[(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)methyl]benzonitrile is N#Cc1ccc(CN2C(=O)C3CCCC3=Nc3ccccc32)cc1.
What is the InChIKey of 4-[(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)methyl]benzonitrile?
The InChIKey is CODCMEDOYVKACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O/c21-12-14-8-10-15(11-9-14)13-23-19-7-2-1-5-18(19)22-17-6-3-4-16(17)20(23)24/h1-2,5,7-11,16H,3-4,6,13H2.
What are the key properties of 4-[(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)methyl]benzonitrile?
4-[(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)methyl]benzonitrile has a molecular weight of 315.38 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)methyl]benzonitrile is sourced from PubChem (CID 18940569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).