9-(4-fluorophenyl)-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C24H20FN3O — CID 2976985

IUPAC9-(4-fluorophenyl)-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccc(F)cc2)CC2=C1C(c1ccncc1)Nc1ccccc1N2
InChIInChI=1S/C24H20FN3O/c25-18-7-5-15(6-8-18)17-13-21-23(22(29)14-17)24(16-9-11-26-12-10-16)28-20-4-2-1-3-19(20)27-21/h1-12,17,24,27-28H,13-14H2
InChIKeyPHFNDQTVEYYEFF-UHFFFAOYSA-N
MW385.44 g/mol
LogP5.20
Rot. Bonds2

About 9-(4-fluorophenyl)-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

9-(4-fluorophenyl)-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2976985) has the molecular formula C24H20FN3O and a molecular weight of 385.44 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(4-fluorophenyl)-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2976985
Molecular FormulaC24H20FN3O
Molecular Weight385.44 g/mol
Exact Mass385.16
IUPAC Name9-(4-fluorophenyl)-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccc(F)cc2)CC2=C1C(c1ccncc1)Nc1ccccc1N2
InChIInChI=1S/C24H20FN3O/c25-18-7-5-15(6-8-18)17-13-21-23(22(29)14-17)24(16-9-11-26-12-10-16)28-20-4-2-1-3-19(20)27-21/h1-12,17,24,27-28H,13-14H2
InChIKeyPHFNDQTVEYYEFF-UHFFFAOYSA-N
XLogP5.20
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.44
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(4-fluorophenyl)-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2976985) is 9-(4-fluorophenyl)-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(4-fluorophenyl)-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(4-fluorophenyl)-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CC(c2ccc(F)cc2)CC2=C1C(c1ccncc1)Nc1ccccc1N2.
What is the InChIKey of 9-(4-fluorophenyl)-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is PHFNDQTVEYYEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O/c25-18-7-5-15(6-8-18)17-13-21-23(22(29)14-17)24(16-9-11-26-12-10-16)28-20-4-2-1-3-19(20)27-21/h1-12,17,24,27-28H,13-14H2.
What are the key properties of 9-(4-fluorophenyl)-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
9-(4-fluorophenyl)-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 385.44 g/mol, XLogP of 5.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2976985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).