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

C26H22FN3O2 — CID 1045180

IUPAC(6R,9R)-5-acetyl-9-(4-fluorophenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1cccnc1
InChIInChI=1S/C26H22FN3O2/c1-16(31)30-23-7-3-2-6-21(23)29-22-13-19(17-8-10-20(27)11-9-17)14-24(32)25(22)26(30)18-5-4-12-28-15-18/h2-12,15,19,26,29H,13-14H2,1H3/t19-,26-/m1/s1
InChIKeyNSTOXWAGNZTKNY-NIYFSFCBSA-N
MW427.48 g/mol
LogP5.14
Rot. Bonds2

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

(6R,9R)-5-acetyl-9-(4-fluorophenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 1045180) has the molecular formula C26H22FN3O2 and a molecular weight of 427.48 g/mol. Its IUPAC name is (6R,9R)-5-acetyl-9-(4-fluorophenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9R)-5-acetyl-9-(4-fluorophenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID1045180
Molecular FormulaC26H22FN3O2
Molecular Weight427.48 g/mol
Exact Mass427.17
IUPAC Name(6R,9R)-5-acetyl-9-(4-fluorophenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1cccnc1
InChIInChI=1S/C26H22FN3O2/c1-16(31)30-23-7-3-2-6-21(23)29-22-13-19(17-8-10-20(27)11-9-17)14-24(32)25(22)26(30)18-5-4-12-28-15-18/h2-12,15,19,26,29H,13-14H2,1H3/t19-,26-/m1/s1
InChIKeyNSTOXWAGNZTKNY-NIYFSFCBSA-N
XLogP5.14
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.48
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6R,9R)-5-acetyl-9-(4-fluorophenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6R,9S)-5-acetyl-9-(4-fluorophenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1045178
(6R,9S)-5-acetyl-9-phenyl-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1131888
(6S,9S)-5-acetyl-9-(4-methylphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1076208
4-[(6S,9S)-9-(4-fluorophenyl)-7-oxo-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1490542
(6S,9S)-5-acetyl-9-(4-chlorophenyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1414648
(6S,9R)-5-acetyl-9-(4-chlorophenyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1398737
(6S,9R)-5-acetyl-6-(4-fluorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1389511
(6R,9R)-5-acetyl-6-(3-fluorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1332796
(6S,9S)-5-acetyl-6-(4-methylphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1020840
(6S,9R)-9-(4-methoxyphenyl)-5-(3-methylbutanoyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1425539
4-[(6S,9S)-9-(4-tert-butylphenyl)-7-oxo-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1493044
(6S,9R)-5-acetyl-6,9-bis(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1080885

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-5-acetyl-9-(4-fluorophenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,9R)-5-acetyl-9-(4-fluorophenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 1045180) is (6R,9R)-5-acetyl-9-(4-fluorophenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9R)-5-acetyl-9-(4-fluorophenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9R)-5-acetyl-9-(4-fluorophenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1cccnc1.
What is the InChIKey of (6R,9R)-5-acetyl-9-(4-fluorophenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is NSTOXWAGNZTKNY-NIYFSFCBSA-N. The full InChI is InChI=1S/C26H22FN3O2/c1-16(31)30-23-7-3-2-6-21(23)29-22-13-19(17-8-10-20(27)11-9-17)14-24(32)25(22)26(30)18-5-4-12-28-15-18/h2-12,15,19,26,29H,13-14H2,1H3/t19-,26-/m1/s1.
What are the key properties of (6R,9R)-5-acetyl-9-(4-fluorophenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6R,9R)-5-acetyl-9-(4-fluorophenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 427.48 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R)-5-acetyl-9-(4-fluorophenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1045180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).