(6S)-5-benzoyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C27H27N3O2 — CID 1270142

IUPAC(6S)-5-benzoyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCn1cccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C27H27N3O2/c1-27(2)16-20-24(23(31)17-27)25(22-14-9-15-29(22)3)30(21-13-8-7-12-19(21)28-20)26(32)18-10-5-4-6-11-18/h4-15,25,28H,16-17H2,1-3H3/t25-/m1/s1
InChIKeyIASDRNVNEONLOG-RUZDIDTESA-N
MW425.53 g/mol
LogP5.48
Rot. Bonds2

About (6S)-5-benzoyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

(6S)-5-benzoyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1270142) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is (6S)-5-benzoyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-5-benzoyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID1270142
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name(6S)-5-benzoyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCn1cccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C27H27N3O2/c1-27(2)16-20-24(23(31)17-27)25(22-14-9-15-29(22)3)30(21-13-8-7-12-19(21)28-20)26(32)18-10-5-4-6-11-18/h4-15,25,28H,16-17H2,1-3H3/t25-/m1/s1
InChIKeyIASDRNVNEONLOG-RUZDIDTESA-N
XLogP5.48
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-5-acetyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1117880
5-benzoyl-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2857024
(6S)-5-benzoyl-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1019647
5-benzoyl-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2857137
4-(5-benzoyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl)benzonitrile
CID 3830047
(6R)-5-benzoyl-6-(4-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1019631
5-benzoyl-9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2864905
5-benzoyl-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2867693
(6S)-5-benzoyl-9,9-dimethyl-6-(4-propan-2-yloxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40991102
(6S)-5-benzoyl-6-(2-ethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41043391
5-benzoyl-6-(2-ethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4554908
(6S)-5-(4-chlorobenzoyl)-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40786844

Frequently Asked Questions

What is the IUPAC name of (6S)-5-benzoyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-5-benzoyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1270142) is (6S)-5-benzoyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-5-benzoyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-5-benzoyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is Cn1cccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1.
What is the InChIKey of (6S)-5-benzoyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is IASDRNVNEONLOG-RUZDIDTESA-N. The full InChI is InChI=1S/C27H27N3O2/c1-27(2)16-20-24(23(31)17-27)25(22-14-9-15-29(22)3)30(21-13-8-7-12-19(21)28-20)26(32)18-10-5-4-6-11-18/h4-15,25,28H,16-17H2,1-3H3/t25-/m1/s1.
What are the key properties of (6S)-5-benzoyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S)-5-benzoyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 425.53 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-benzoyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1270142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).