(6R,6aS)-2-benzoyl-6-(3-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C26H21ClN2O2 — CID 2278590

IUPAC(6R,6aS)-2-benzoyl-6-(3-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C(c1ccccc1)c1ccc2c(c1)NC1=CCCC(=O)[C@H]1[C@H](c1cccc(Cl)c1)N2
InChIInChI=1S/C26H21ClN2O2/c27-19-9-4-8-17(14-19)25-24-21(10-5-11-23(24)30)28-22-15-18(12-13-20(22)29-25)26(31)16-6-2-1-3-7-16/h1-4,6-10,12-15,24-25,28-29H,5,11H2/t24-,25-/m0/s1
InChIKeyPIJZPKHBBGDPTR-DQEYMECFSA-N
MW428.92 g/mol
LogP6.01
Rot. Bonds3

About (6R,6aS)-2-benzoyl-6-(3-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6R,6aS)-2-benzoyl-6-(3-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2278590) has the molecular formula C26H21ClN2O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is (6R,6aS)-2-benzoyl-6-(3-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,6aS)-2-benzoyl-6-(3-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2278590
Molecular FormulaC26H21ClN2O2
Molecular Weight428.92 g/mol
Exact Mass428.13
IUPAC Name(6R,6aS)-2-benzoyl-6-(3-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C(c1ccccc1)c1ccc2c(c1)NC1=CCCC(=O)[C@H]1[C@H](c1cccc(Cl)c1)N2
InChIInChI=1S/C26H21ClN2O2/c27-19-9-4-8-17(14-19)25-24-21(10-5-11-23(24)30)28-22-15-18(12-13-20(22)29-25)26(31)16-6-2-1-3-7-16/h1-4,6-10,12-15,24-25,28-29H,5,11H2/t24-,25-/m0/s1
InChIKeyPIJZPKHBBGDPTR-DQEYMECFSA-N
XLogP6.01
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R,6aS)-2-benzoyl-6-(3-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,6aS)-2-benzoyl-6-(3-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2278590) is (6R,6aS)-2-benzoyl-6-(3-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,6aS)-2-benzoyl-6-(3-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,6aS)-2-benzoyl-6-(3-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C(c1ccccc1)c1ccc2c(c1)NC1=CCCC(=O)[C@H]1[C@H](c1cccc(Cl)c1)N2.
What is the InChIKey of (6R,6aS)-2-benzoyl-6-(3-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is PIJZPKHBBGDPTR-DQEYMECFSA-N. The full InChI is InChI=1S/C26H21ClN2O2/c27-19-9-4-8-17(14-19)25-24-21(10-5-11-23(24)30)28-22-15-18(12-13-20(22)29-25)26(31)16-6-2-1-3-7-16/h1-4,6-10,12-15,24-25,28-29H,5,11H2/t24-,25-/m0/s1.
What are the key properties of (6R,6aS)-2-benzoyl-6-(3-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R,6aS)-2-benzoyl-6-(3-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 428.92 g/mol, XLogP of 6.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aS)-2-benzoyl-6-(3-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2278590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).