(6R,9R)-6-(furan-2-yl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C24H22N2O3 — CID 7437687

IUPAC(6R,9R)-6-(furan-2-yl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccco2)c1
InChIInChI=1S/C24H22N2O3/c1-28-17-7-4-6-15(12-17)16-13-20-23(21(27)14-16)24(22-10-5-11-29-22)26-19-9-3-2-8-18(19)25-20/h2-12,16,24-26H,13-14H2,1H3/t16-,24+/m1/s1
InChIKeyBOFLPTBJGFKEOZ-GYCJOSAFSA-N
MW386.45 g/mol
LogP5.27
Rot. Bonds3

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

(6R,9R)-6-(furan-2-yl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 7437687) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is (6R,9R)-6-(furan-2-yl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9R)-6-(furan-2-yl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID7437687
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name(6R,9R)-6-(furan-2-yl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccco2)c1
InChIInChI=1S/C24H22N2O3/c1-28-17-7-4-6-15(12-17)16-13-20-23(21(27)14-16)24(22-10-5-11-29-22)26-19-9-3-2-8-18(19)25-20/h2-12,16,24-26H,13-14H2,1H3/t16-,24+/m1/s1
InChIKeyBOFLPTBJGFKEOZ-GYCJOSAFSA-N
XLogP5.27
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(6S,9R)-6-(3-methoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 983846
6-(2,6-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062250
(6R,9R)-6,9-bis(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 743140
(6S,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1370667
(6S,9S)-9-(3,4-dimethoxyphenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1089576
(6S,9R)-9-(4-fluorophenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1015305
9-(3-methoxyphenyl)-6-naphthalen-1-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064722
9-(4-fluorophenyl)-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064258
(6S,9S)-6-(1,3-benzodioxol-5-yl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1051061
9-(3-methoxyphenyl)-6-(5-methylthiophen-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2936428
9-[4-(dimethylamino)phenyl]-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 6499276
(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

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-6-(furan-2-yl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,9R)-6-(furan-2-yl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 7437687) is (6R,9R)-6-(furan-2-yl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9R)-6-(furan-2-yl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9R)-6-(furan-2-yl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccco2)c1.
What is the InChIKey of (6R,9R)-6-(furan-2-yl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is BOFLPTBJGFKEOZ-GYCJOSAFSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-28-17-7-4-6-15(12-17)16-13-20-23(21(27)14-16)24(22-10-5-11-29-22)26-19-9-3-2-8-18(19)25-20/h2-12,16,24-26H,13-14H2,1H3/t16-,24+/m1/s1.
What are the key properties of (6R,9R)-6-(furan-2-yl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R,9R)-6-(furan-2-yl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 386.45 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R)-6-(furan-2-yl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 7437687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).