(6R,9R)-9-(2-fluorophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C26H23FN2O — CID 1011861

IUPAC(6R,9R)-9-(2-fluorophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2F)C3)cc1
InChIInChI=1S/C26H23FN2O/c1-16-10-12-17(13-11-16)26-25-23(28-21-8-4-5-9-22(21)29-26)14-18(15-24(25)30)19-6-2-3-7-20(19)27/h2-13,18,26,28-29H,14-15H2,1H3/t18-,26-/m1/s1
InChIKeyNELUQOAPNAPINQ-WXTAPIANSA-N
MW398.48 g/mol
LogP6.11
Rot. Bonds2

About (6R,9R)-9-(2-fluorophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6R,9R)-9-(2-fluorophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1011861) has the molecular formula C26H23FN2O and a molecular weight of 398.48 g/mol. Its IUPAC name is (6R,9R)-9-(2-fluorophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9R)-9-(2-fluorophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID1011861
Molecular FormulaC26H23FN2O
Molecular Weight398.48 g/mol
Exact Mass398.18
IUPAC Name(6R,9R)-9-(2-fluorophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2F)C3)cc1
InChIInChI=1S/C26H23FN2O/c1-16-10-12-17(13-11-16)26-25-23(28-21-8-4-5-9-22(21)29-26)14-18(15-24(25)30)19-6-2-3-7-20(19)27/h2-13,18,26,28-29H,14-15H2,1H3/t18-,26-/m1/s1
InChIKeyNELUQOAPNAPINQ-WXTAPIANSA-N
XLogP6.11
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(6S,9S)-6-(2-fluorophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264621
9-(4-methylphenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 627587
(6R,9R)-9-(4-chlorophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1493187
(6S,9S)-9-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264695
(6S,9R)-6-(2-iodophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40938989
(6S,9S)-9-(4-chlorophenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088684
(6S,9S)-9-(4-methylphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40842238
(6R,9R)-9-(4-methylphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40842239
(6R,9S)-6-(4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1119580
(6S,9R)-9-(3-bromophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41029614
9-(4-fluorophenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062339
N-[4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide
CID 2940105

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-9-(2-fluorophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,9R)-9-(2-fluorophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1011861) is (6R,9R)-9-(2-fluorophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9R)-9-(2-fluorophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9R)-9-(2-fluorophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2F)C3)cc1.
What is the InChIKey of (6R,9R)-9-(2-fluorophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is NELUQOAPNAPINQ-WXTAPIANSA-N. The full InChI is InChI=1S/C26H23FN2O/c1-16-10-12-17(13-11-16)26-25-23(28-21-8-4-5-9-22(21)29-26)14-18(15-24(25)30)19-6-2-3-7-20(19)27/h2-13,18,26,28-29H,14-15H2,1H3/t18-,26-/m1/s1.
What are the key properties of (6R,9R)-9-(2-fluorophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R,9R)-9-(2-fluorophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 398.48 g/mol, XLogP of 6.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R)-9-(2-fluorophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1011861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).