7-chloro-3-(1H-indol-3-ylmethyl)-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one

C24H20ClN3O — CID 15614761

IUPAC7-chloro-3-(1H-indol-3-ylmethyl)-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc(Cl)cc2C(c2ccccc2)NC1Cc1c[nH]c2ccccc12
InChIInChI=1S/C24H20ClN3O/c25-17-10-11-21-19(13-17)23(15-6-2-1-3-7-15)27-22(24(29)28-21)12-16-14-26-20-9-5-4-8-18(16)20/h1-11,13-14,22-23,26-27H,12H2,(H,28,29)
InChIKeySCUOXPXCQXEGTR-UHFFFAOYSA-N
MW401.90 g/mol
LogP5.06
Rot. Bonds3

About 7-chloro-3-(1H-indol-3-ylmethyl)-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one

7-chloro-3-(1H-indol-3-ylmethyl)-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one (PubChem CID 15614761) has the molecular formula C24H20ClN3O and a molecular weight of 401.90 g/mol. Its IUPAC name is 7-chloro-3-(1H-indol-3-ylmethyl)-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-3-(1H-indol-3-ylmethyl)-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
PubChem CID15614761
Molecular FormulaC24H20ClN3O
Molecular Weight401.90 g/mol
Exact Mass401.13
IUPAC Name7-chloro-3-(1H-indol-3-ylmethyl)-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc(Cl)cc2C(c2ccccc2)NC1Cc1c[nH]c2ccccc12
InChIInChI=1S/C24H20ClN3O/c25-17-10-11-21-19(13-17)23(15-6-2-1-3-7-15)27-22(24(29)28-21)12-16-14-26-20-9-5-4-8-18(16)20/h1-11,13-14,22-23,26-27H,12H2,(H,28,29)
InChIKeySCUOXPXCQXEGTR-UHFFFAOYSA-N
XLogP5.06
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.90
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(1H-indol-3-ylmethyl)-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-3-(1H-indol-3-ylmethyl)-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one (CID 15614761) is 7-chloro-3-(1H-indol-3-ylmethyl)-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-3-(1H-indol-3-ylmethyl)-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-3-(1H-indol-3-ylmethyl)-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one is O=C1Nc2ccc(Cl)cc2C(c2ccccc2)NC1Cc1c[nH]c2ccccc12.
What is the InChIKey of 7-chloro-3-(1H-indol-3-ylmethyl)-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
The InChIKey is SCUOXPXCQXEGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O/c25-17-10-11-21-19(13-17)23(15-6-2-1-3-7-15)27-22(24(29)28-21)12-16-14-26-20-9-5-4-8-18(16)20/h1-11,13-14,22-23,26-27H,12H2,(H,28,29).
What are the key properties of 7-chloro-3-(1H-indol-3-ylmethyl)-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
7-chloro-3-(1H-indol-3-ylmethyl)-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one has a molecular weight of 401.90 g/mol, XLogP of 5.06, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(1H-indol-3-ylmethyl)-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 15614761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).