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

C23H19FN2O2 — CID 17064258

IUPAC9-(4-fluorophenyl)-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccc(F)cc2)CC2=C1C(c1ccco1)Nc1ccccc1N2
InChIInChI=1S/C23H19FN2O2/c24-16-9-7-14(8-10-16)15-12-19-22(20(27)13-15)23(21-6-3-11-28-21)26-18-5-2-1-4-17(18)25-19/h1-11,15,23,25-26H,12-13H2
InChIKeyONZRACVGIKQAPW-UHFFFAOYSA-N
MW374.42 g/mol
LogP5.40
Rot. Bonds2

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

9-(4-fluorophenyl)-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17064258) has the molecular formula C23H19FN2O2 and a molecular weight of 374.42 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(4-fluorophenyl)-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID17064258
Molecular FormulaC23H19FN2O2
Molecular Weight374.42 g/mol
Exact Mass374.14
IUPAC Name9-(4-fluorophenyl)-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccc(F)cc2)CC2=C1C(c1ccco1)Nc1ccccc1N2
InChIInChI=1S/C23H19FN2O2/c24-16-9-7-14(8-10-16)15-12-19-22(20(27)13-15)23(21-6-3-11-28-21)26-18-5-2-1-4-17(18)25-19/h1-11,15,23,25-26H,12-13H2
InChIKeyONZRACVGIKQAPW-UHFFFAOYSA-N
XLogP5.40
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.42
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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9-[4-(dimethylamino)phenyl]-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
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(6R,9S)-6-(4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1119580
9-(4-fluorophenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061357
(6S,9R)-6-(furan-2-yl)-3-methyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1369761
(6R,9R)-6-(furan-2-yl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7437687
9-(4-fluorophenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062339
(6R,9S)-6-(furan-2-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7437684
(6S,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1370667
9-(4-fluorophenyl)-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2976985
(6R,9S)-9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41043019
6-(6-bromo-1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063572

Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(4-fluorophenyl)-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17064258) is 9-(4-fluorophenyl)-6-(furan-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-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(4-fluorophenyl)-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CC(c2ccc(F)cc2)CC2=C1C(c1ccco1)Nc1ccccc1N2.
What is the InChIKey of 9-(4-fluorophenyl)-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is ONZRACVGIKQAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O2/c24-16-9-7-14(8-10-16)15-12-19-22(20(27)13-15)23(21-6-3-11-28-21)26-18-5-2-1-4-17(18)25-19/h1-11,15,23,25-26H,12-13H2.
What are the key properties of 9-(4-fluorophenyl)-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
9-(4-fluorophenyl)-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 374.42 g/mol, XLogP of 5.40, 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-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17064258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).