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

C28H27FN2O2 — CID 100817219

IUPAC(6R)-6-[3-[(4-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]2c1cccc(OCc2ccc(F)cc2)c1
InChIInChI=1S/C28H27FN2O2/c1-28(2)15-24-26(25(32)16-28)27(31-23-9-4-3-8-22(23)30-24)19-6-5-7-21(14-19)33-17-18-10-12-20(29)13-11-18/h3-14,27,30-31H,15-17H2,1-2H3/t27-/m1/s1
InChIKeyGFHOXAKMFHPFGJ-HHHXNRCGSA-N
MW442.53 g/mol
LogP6.63
Rot. Bonds4

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

(6R)-6-[3-[(4-fluorophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 100817219) has the molecular formula C28H27FN2O2 and a molecular weight of 442.53 g/mol. Its IUPAC name is (6R)-6-[3-[(4-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-[(4-fluorophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID100817219
Molecular FormulaC28H27FN2O2
Molecular Weight442.53 g/mol
Exact Mass442.21
IUPAC Name(6R)-6-[3-[(4-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]2c1cccc(OCc2ccc(F)cc2)c1
InChIInChI=1S/C28H27FN2O2/c1-28(2)15-24-26(25(32)16-28)27(31-23-9-4-3-8-22(23)30-24)19-6-5-7-21(14-19)33-17-18-10-12-20(29)13-11-18/h3-14,27,30-31H,15-17H2,1-2H3/t27-/m1/s1
InChIKeyGFHOXAKMFHPFGJ-HHHXNRCGSA-N
XLogP6.63
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6R)-6-[3-[(4-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

(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
(4R)-7,7-dimethyl-4-(3-phenylmethoxyphenyl)-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 7860441
(4S)-4-[3-[(4-fluorophenyl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 92842852
6-(3-hydroxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2867606
6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2882100
(6S)-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 667861
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
[3-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl] 4-chlorobenzoate
CID 3832852
(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
9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 44657388
(4S)-4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 92842860
(6S,9R)-9-(4-fluorophenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1015305

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[3-[(4-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-[(4-fluorophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 100817219) is (6R)-6-[3-[(4-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-[(4-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-[(4-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]2c1cccc(OCc2ccc(F)cc2)c1.
What is the InChIKey of (6R)-6-[3-[(4-fluorophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is GFHOXAKMFHPFGJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H27FN2O2/c1-28(2)15-24-26(25(32)16-28)27(31-23-9-4-3-8-22(23)30-24)19-6-5-7-21(14-19)33-17-18-10-12-20(29)13-11-18/h3-14,27,30-31H,15-17H2,1-2H3/t27-/m1/s1.
What are the key properties of (6R)-6-[3-[(4-fluorophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
(6R)-6-[3-[(4-fluorophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 442.53 g/mol, XLogP of 6.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[3-[(4-fluorophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 100817219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).