(6S,9R)-6-(2-chloro-6-fluorophenyl)-9-(4-ethoxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C28H26ClFN2O3 — CID 40842299

IUPAC(6S,9R)-6-(2-chloro-6-fluorophenyl)-9-(4-ethoxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2c(F)cccc2Cl)cc1OC
InChIInChI=1S/C28H26ClFN2O3/c1-3-35-24-12-11-16(15-25(24)34-2)17-13-22-27(23(33)14-17)28(26-18(29)7-6-8-19(26)30)32-21-10-5-4-9-20(21)31-22/h4-12,15,17,28,31-32H,3,13-14H2,1-2H3/t17-,28-/m1/s1
InChIKeyLAZJQOHRNIEPBE-JYRCXFKTSA-N
MW492.98 g/mol
LogP6.87
Rot. Bonds5

About (6S,9R)-6-(2-chloro-6-fluorophenyl)-9-(4-ethoxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6S,9R)-6-(2-chloro-6-fluorophenyl)-9-(4-ethoxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 40842299) has the molecular formula C28H26ClFN2O3 and a molecular weight of 492.98 g/mol. Its IUPAC name is (6S,9R)-6-(2-chloro-6-fluorophenyl)-9-(4-ethoxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9R)-6-(2-chloro-6-fluorophenyl)-9-(4-ethoxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID40842299
Molecular FormulaC28H26ClFN2O3
Molecular Weight492.98 g/mol
Exact Mass492.16
IUPAC Name(6S,9R)-6-(2-chloro-6-fluorophenyl)-9-(4-ethoxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2c(F)cccc2Cl)cc1OC
InChIInChI=1S/C28H26ClFN2O3/c1-3-35-24-12-11-16(15-25(24)34-2)17-13-22-27(23(33)14-17)28(26-18(29)7-6-8-19(26)30)32-21-10-5-4-9-20(21)31-22/h4-12,15,17,28,31-32H,3,13-14H2,1-2H3/t17-,28-/m1/s1
InChIKeyLAZJQOHRNIEPBE-JYRCXFKTSA-N
XLogP6.87
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.98
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6S,9R)-6-(2-chloro-6-fluorophenyl)-9-(4-ethoxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6S,9S)-6-(4-chlorophenyl)-9-(4-ethoxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264839
6-(2-chloro-6-fluorophenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3681858
9-(4-ethoxy-3-methoxyphenyl)-6-(3-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063338
9-(4-ethoxy-3-methoxyphenyl)-6-pyridin-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061718
6-(4-ethoxy-3-methoxyphenyl)-9-(4-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064282
6-(3,4-diethoxyphenyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063345
(6R,9R)-9-(4-ethoxy-3-methoxyphenyl)-6-(4-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1300156
(6R,9R)-9-(3,4-dimethoxyphenyl)-6-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1092154
6-(3-chloro-4-ethoxyphenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064567
6-(3,4-diethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062488
(6S,9S)-6-(3,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7093599
6-(3,4-difluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2891639

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-6-(2-chloro-6-fluorophenyl)-9-(4-ethoxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,9R)-6-(2-chloro-6-fluorophenyl)-9-(4-ethoxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 40842299) is (6S,9R)-6-(2-chloro-6-fluorophenyl)-9-(4-ethoxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9R)-6-(2-chloro-6-fluorophenyl)-9-(4-ethoxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9R)-6-(2-chloro-6-fluorophenyl)-9-(4-ethoxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2c(F)cccc2Cl)cc1OC.
What is the InChIKey of (6S,9R)-6-(2-chloro-6-fluorophenyl)-9-(4-ethoxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is LAZJQOHRNIEPBE-JYRCXFKTSA-N. The full InChI is InChI=1S/C28H26ClFN2O3/c1-3-35-24-12-11-16(15-25(24)34-2)17-13-22-27(23(33)14-17)28(26-18(29)7-6-8-19(26)30)32-21-10-5-4-9-20(21)31-22/h4-12,15,17,28,31-32H,3,13-14H2,1-2H3/t17-,28-/m1/s1.
What are the key properties of (6S,9R)-6-(2-chloro-6-fluorophenyl)-9-(4-ethoxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S,9R)-6-(2-chloro-6-fluorophenyl)-9-(4-ethoxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 492.98 g/mol, XLogP of 6.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-6-(2-chloro-6-fluorophenyl)-9-(4-ethoxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 40842299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).