(6R)-6-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C28H26ClFN2O2 — CID 42578943

IUPAC(6R)-6-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(OCc2ccccc2F)c(Cl)c1
InChIInChI=1S/C28H26ClFN2O2/c1-28(2)14-23-26(24(33)15-28)27(32-22-10-6-5-9-21(22)31-23)17-11-12-25(19(29)13-17)34-16-18-7-3-4-8-20(18)30/h3-13,27,31-32H,14-16H2,1-2H3/t27-/m1/s1
InChIKeyFPTTUDYLOQNUPB-HHHXNRCGSA-N
MW476.98 g/mol
LogP7.28
Rot. Bonds4

About (6R)-6-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

(6R)-6-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 42578943) has the molecular formula C28H26ClFN2O2 and a molecular weight of 476.98 g/mol. Its IUPAC name is (6R)-6-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R)-6-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID42578943
Molecular FormulaC28H26ClFN2O2
Molecular Weight476.98 g/mol
Exact Mass476.17
IUPAC Name(6R)-6-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(OCc2ccccc2F)c(Cl)c1
InChIInChI=1S/C28H26ClFN2O2/c1-28(2)14-23-26(24(33)15-28)27(32-22-10-6-5-9-21(22)31-23)17-11-12-25(19(29)13-17)34-16-18-7-3-4-8-20(18)30/h3-13,27,31-32H,14-16H2,1-2H3/t27-/m1/s1
InChIKeyFPTTUDYLOQNUPB-HHHXNRCGSA-N
XLogP7.28
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.98
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6R)-6-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3721746
6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2882100
6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;ethanol
CID 75176321
(6S)-6-(3-hydroxy-4-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1074950
(6R)-6-[3-[(4-fluorophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 100817219
(6S)-6-[3-[(4-fluorophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 100817220
(6S)-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 667861
6-(3-hydroxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2867606
6-(3-chloro-4-ethoxyphenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064567
9,9-dimethyl-6-(4-nitrosophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 89373979
(6S)-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1002845
[3-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl] 4-chlorobenzoate
CID 3832852

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R)-6-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 42578943) is (6R)-6-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R)-6-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R)-6-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(OCc2ccccc2F)c(Cl)c1.
What is the InChIKey of (6R)-6-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is FPTTUDYLOQNUPB-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H26ClFN2O2/c1-28(2)14-23-26(24(33)15-28)27(32-22-10-6-5-9-21(22)31-23)17-11-12-25(19(29)13-17)34-16-18-7-3-4-8-20(18)30/h3-13,27,31-32H,14-16H2,1-2H3/t27-/m1/s1.
What are the key properties of (6R)-6-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
(6R)-6-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 476.98 g/mol, XLogP of 7.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 42578943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).