(6S)-2-benzoyl-6-(3-bromophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C26H21BrN2O2 — CID 41103918

IUPAC(6S)-2-benzoyl-6-(3-bromophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=C1[C@H](c1cccc(Br)c1)Nc1ccc(C(=O)c3ccccc3)cc1N2
InChIInChI=1S/C26H21BrN2O2/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/h1-4,6-9,12-15,25,28-29H,5,10-11H2/t25-/m0/s1
InChIKeyHZTMOOIROYRQCY-VWLOTQADSA-N
MW473.37 g/mol
LogP6.27
Rot. Bonds3

About (6S)-2-benzoyl-6-(3-bromophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6S)-2-benzoyl-6-(3-bromophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 41103918) has the molecular formula C26H21BrN2O2 and a molecular weight of 473.37 g/mol. Its IUPAC name is (6S)-2-benzoyl-6-(3-bromophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-2-benzoyl-6-(3-bromophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID41103918
Molecular FormulaC26H21BrN2O2
Molecular Weight473.37 g/mol
Exact Mass472.08
IUPAC Name(6S)-2-benzoyl-6-(3-bromophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=C1[C@H](c1cccc(Br)c1)Nc1ccc(C(=O)c3ccccc3)cc1N2
InChIInChI=1S/C26H21BrN2O2/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/h1-4,6-9,12-15,25,28-29H,5,10-11H2/t25-/m0/s1
InChIKeyHZTMOOIROYRQCY-VWLOTQADSA-N
XLogP6.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.37
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-benzoyl-6-(3-bromophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-2-benzoyl-6-(3-bromophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 41103918) is (6S)-2-benzoyl-6-(3-bromophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-2-benzoyl-6-(3-bromophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-2-benzoyl-6-(3-bromophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CCCC2=C1[C@H](c1cccc(Br)c1)Nc1ccc(C(=O)c3ccccc3)cc1N2.
What is the InChIKey of (6S)-2-benzoyl-6-(3-bromophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is HZTMOOIROYRQCY-VWLOTQADSA-N. The full InChI is InChI=1S/C26H21BrN2O2/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/h1-4,6-9,12-15,25,28-29H,5,10-11H2/t25-/m0/s1.
What are the key properties of (6S)-2-benzoyl-6-(3-bromophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S)-2-benzoyl-6-(3-bromophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 473.37 g/mol, XLogP of 6.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-benzoyl-6-(3-bromophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 41103918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).