(5R)-7-(4-fluorophenyl)-2,5-dimethyl-10-(pentylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one

C27H29FN2O3S — CID 134514069

IUPAC(5R)-7-(4-fluorophenyl)-2,5-dimethyl-10-(pentylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCCCCCS(=O)(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@@H](C)N=C2c1ccc(F)cc1
InChIInChI=1S/C27H29FN2O3S/c1-4-5-6-13-34(32,33)17-19-7-12-22-24(14-19)25-16-30(3)26(31)15-23(25)18(2)29-27(22)20-8-10-21(28)11-9-20/h7-12,14-16,18H,4-6,13,17H2,1-3H3/t18-/m1/s1
InChIKeyZXZPSQPECBQTEM-GOSISDBHSA-N
MW480.61 g/mol
LogP5.21
Rot. Bonds7

About (5R)-7-(4-fluorophenyl)-2,5-dimethyl-10-(pentylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one

(5R)-7-(4-fluorophenyl)-2,5-dimethyl-10-(pentylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one (PubChem CID 134514069) has the molecular formula C27H29FN2O3S and a molecular weight of 480.61 g/mol. Its IUPAC name is (5R)-7-(4-fluorophenyl)-2,5-dimethyl-10-(pentylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one.

Molecular Properties

Compound Name(5R)-7-(4-fluorophenyl)-2,5-dimethyl-10-(pentylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one
PubChem CID134514069
Molecular FormulaC27H29FN2O3S
Molecular Weight480.61 g/mol
Exact Mass480.19
IUPAC Name(5R)-7-(4-fluorophenyl)-2,5-dimethyl-10-(pentylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCCCCCS(=O)(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@@H](C)N=C2c1ccc(F)cc1
InChIInChI=1S/C27H29FN2O3S/c1-4-5-6-13-34(32,33)17-19-7-12-22-24(14-19)25-16-30(3)26(31)15-23(25)18(2)29-27(22)20-8-10-21(28)11-9-20/h7-12,14-16,18H,4-6,13,17H2,1-3H3/t18-/m1/s1
InChIKeyZXZPSQPECBQTEM-GOSISDBHSA-N
XLogP5.21
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-7-(4-fluorophenyl)-2,5-dimethyl-10-(pentylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one?
The IUPAC name of (5R)-7-(4-fluorophenyl)-2,5-dimethyl-10-(pentylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one (CID 134514069) is (5R)-7-(4-fluorophenyl)-2,5-dimethyl-10-(pentylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one.
What is the SMILES notation for (5R)-7-(4-fluorophenyl)-2,5-dimethyl-10-(pentylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one?
The canonical SMILES for (5R)-7-(4-fluorophenyl)-2,5-dimethyl-10-(pentylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one is CCCCCS(=O)(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@@H](C)N=C2c1ccc(F)cc1.
What is the InChIKey of (5R)-7-(4-fluorophenyl)-2,5-dimethyl-10-(pentylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one?
The InChIKey is ZXZPSQPECBQTEM-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29FN2O3S/c1-4-5-6-13-34(32,33)17-19-7-12-22-24(14-19)25-16-30(3)26(31)15-23(25)18(2)29-27(22)20-8-10-21(28)11-9-20/h7-12,14-16,18H,4-6,13,17H2,1-3H3/t18-/m1/s1.
What are the key properties of (5R)-7-(4-fluorophenyl)-2,5-dimethyl-10-(pentylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one?
(5R)-7-(4-fluorophenyl)-2,5-dimethyl-10-(pentylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one has a molecular weight of 480.61 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-(4-fluorophenyl)-2,5-dimethyl-10-(pentylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one is sourced from PubChem (CID 134514069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).