(6S)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide

C27H30FN3O3 — CID 92732895

IUPAC(6S)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)NC[C@H]1CCCO1)[C@H]2c1ccc(F)cc1
InChIInChI=1S/C27H30FN3O3/c1-27(2)14-21-24(23(32)15-27)25(17-9-11-18(28)12-10-17)31(22-8-4-3-7-20(22)30-21)26(33)29-16-19-6-5-13-34-19/h3-4,7-12,19,25,30H,5-6,13-16H2,1-2H3,(H,29,33)/t19-,25+/m1/s1
InChIKeyZMBXBJMZCDPMEO-CLOONOSVSA-N
MW463.55 g/mol
LogP5.33
Rot. Bonds3

About (6S)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide

(6S)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide (PubChem CID 92732895) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is (6S)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(6S)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
PubChem CID92732895
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Name(6S)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)NC[C@H]1CCCO1)[C@H]2c1ccc(F)cc1
InChIInChI=1S/C27H30FN3O3/c1-27(2)14-21-24(23(32)15-27)25(17-9-11-18(28)12-10-17)31(22-8-4-3-7-20(22)30-21)26(33)29-16-19-6-5-13-34-19/h3-4,7-12,19,25,30H,5-6,13-16H2,1-2H3,(H,29,33)/t19-,25+/m1/s1
InChIKeyZMBXBJMZCDPMEO-CLOONOSVSA-N
XLogP5.33
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide with MolForge

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Related Compounds

(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92719660
(6S)-6-(4-fluorophenyl)-N,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732890
2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 19055285
2-[(6S)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 26182006
4-[6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 16646030
(6S)-5-(4-chlorobenzoyl)-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40786844
(6R)-N-(furan-2-ylmethyl)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732850
(6R)-N-(3-ethoxypropyl)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92733194
(6R)-N-(2-methoxyethyl)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92719644
(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-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2857024
(6S)-7-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732994

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (6S)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide (CID 92732895) is (6S)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (6S)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (6S)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)NC[C@H]1CCCO1)[C@H]2c1ccc(F)cc1.
What is the InChIKey of (6S)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide?
The InChIKey is ZMBXBJMZCDPMEO-CLOONOSVSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-27(2)14-21-24(23(32)15-27)25(17-9-11-18(28)12-10-17)31(22-8-4-3-7-20(22)30-21)26(33)29-16-19-6-5-13-34-19/h3-4,7-12,19,25,30H,5-6,13-16H2,1-2H3,(H,29,33)/t19-,25+/m1/s1.
What are the key properties of (6S)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide?
(6S)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide has a molecular weight of 463.55 g/mol, XLogP of 5.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92732895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).