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

C24H21FN2O2 — CID 17061357

IUPAC9-(4-fluorophenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(F)cc2)C3)o1
InChIInChI=1S/C24H21FN2O2/c1-14-6-11-22(29-14)24-23-20(26-18-4-2-3-5-19(18)27-24)12-16(13-21(23)28)15-7-9-17(25)10-8-15/h2-11,16,24,26-27H,12-13H2,1H3
InChIKeyVGEFZNICCCENBA-UHFFFAOYSA-N
MW388.44 g/mol
LogP5.71
Rot. Bonds2

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

9-(4-fluorophenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17061357) has the molecular formula C24H21FN2O2 and a molecular weight of 388.44 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(4-fluorophenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID17061357
Molecular FormulaC24H21FN2O2
Molecular Weight388.44 g/mol
Exact Mass388.16
IUPAC Name9-(4-fluorophenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(F)cc2)C3)o1
InChIInChI=1S/C24H21FN2O2/c1-14-6-11-22(29-14)24-23-20(26-18-4-2-3-5-19(18)27-24)12-16(13-21(23)28)15-7-9-17(25)10-8-15/h2-11,16,24,26-27H,12-13H2,1H3
InChIKeyVGEFZNICCCENBA-UHFFFAOYSA-N
XLogP5.71
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.44
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

9-[4-(dimethylamino)phenyl]-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061407
9-(4-fluorophenyl)-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064258
(6R,9S)-9-(2-chlorophenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1044366
(6S,9S)-9-(2-chlorophenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1044367
(6R,9S)-6-(4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1119580
(6R,9S)-9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41043019
9-(4-fluorophenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062339
9-(4-fluorophenyl)-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2976985
9-(2,5-dimethoxyphenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062936
6-(3,5-ditert-butyl-4-hydroxyphenyl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3848494
9-(4-methylphenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 627587
(6S,9S)-6-(2-fluorophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264621

Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(4-fluorophenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17061357) is 9-(4-fluorophenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(4-fluorophenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(4-fluorophenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is Cc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(F)cc2)C3)o1.
What is the InChIKey of 9-(4-fluorophenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is VGEFZNICCCENBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O2/c1-14-6-11-22(29-14)24-23-20(26-18-4-2-3-5-19(18)27-24)12-16(13-21(23)28)15-7-9-17(25)10-8-15/h2-11,16,24,26-27H,12-13H2,1H3.
What are the key properties of 9-(4-fluorophenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
9-(4-fluorophenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 388.44 g/mol, XLogP of 5.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17061357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).