6-(2,5-difluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C27H24F2N2O3 — CID 2894800

IUPAC6-(2,5-difluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cc(F)ccc2F)cc1OC
InChIInChI=1S/C27H24F2N2O3/c1-33-24-10-7-15(13-25(24)34-2)16-11-22-26(23(32)12-16)27(18-14-17(28)8-9-19(18)29)31-21-6-4-3-5-20(21)30-22/h3-10,13-14,16,27,30-31H,11-12H2,1-2H3
InChIKeyDVSIYWDOMYVZHA-UHFFFAOYSA-N
MW462.50 g/mol
LogP5.96
Rot. Bonds4

About 6-(2,5-difluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-(2,5-difluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2894800) has the molecular formula C27H24F2N2O3 and a molecular weight of 462.50 g/mol. Its IUPAC name is 6-(2,5-difluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(2,5-difluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2894800
Molecular FormulaC27H24F2N2O3
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name6-(2,5-difluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cc(F)ccc2F)cc1OC
InChIInChI=1S/C27H24F2N2O3/c1-33-24-10-7-15(13-25(24)34-2)16-11-22-26(23(32)12-16)27(18-14-17(28)8-9-19(18)29)31-21-6-4-3-5-20(21)30-22/h3-10,13-14,16,27,30-31H,11-12H2,1-2H3
InChIKeyDVSIYWDOMYVZHA-UHFFFAOYSA-N
XLogP5.96
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2841629
2-methoxy-4-(3,3,7,8-tetramethyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)phenyl acetate
CID 3131377
11-(4-ethoxy-3-methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 3131421
4-[11-(4-fluorophenyl)-1-hydroxy-3-(4-methoxyphenyl)-2,3,4,11-tetrahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid
CID 3447219
Cds1_004056
CID 2841632
11-(3-methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2867648
6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2841540
11-(4-methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2841626
3,3-dimethyl-11-(3,4,5-trimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2864948
3-(1,3-benzodioxol-5-yl)-11-[4-(trifluoromethyl)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 3149724
11-(3-ethoxy-4-hydroxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2867369
4-(3,3-dimethyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)-2-ethoxyphenyl acetate
CID 2878777

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-difluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(2,5-difluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2894800) is 6-(2,5-difluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(2,5-difluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(2,5-difluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cc(F)ccc2F)cc1OC.
What is the InChIKey of 6-(2,5-difluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is DVSIYWDOMYVZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O3/c1-33-24-10-7-15(13-25(24)34-2)16-11-22-26(23(32)12-16)27(18-14-17(28)8-9-19(18)29)31-21-6-4-3-5-20(21)30-22/h3-10,13-14,16,27,30-31H,11-12H2,1-2H3.
What are the key properties of 6-(2,5-difluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(2,5-difluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 462.50 g/mol, XLogP of 5.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-difluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2894800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).