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

C25H23FN2O3S — CID 134514486

IUPAC(5S)-10-(cyclopropylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESC[C@@H]1N=C(c2ccc(F)cc2)c2ccc(CS(=O)(=O)C3CC3)cc2-c2cn(C)c(=O)cc21
InChIInChI=1S/C25H23FN2O3S/c1-15-21-12-24(29)28(2)13-23(21)22-11-16(14-32(30,31)19-8-9-19)3-10-20(22)25(27-15)17-4-6-18(26)7-5-17/h3-7,10-13,15,19H,8-9,14H2,1-2H3/t15-/m0/s1
InChIKeyHSPMWRNYOVGNFH-HNNXBMFYSA-N
MW450.54 g/mol
LogP4.18
Rot. Bonds4

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

(5S)-10-(cyclopropylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one (PubChem CID 134514486) has the molecular formula C25H23FN2O3S and a molecular weight of 450.54 g/mol. Its IUPAC name is (5S)-10-(cyclopropylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one.

Molecular Properties

Compound Name(5S)-10-(cyclopropylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
PubChem CID134514486
Molecular FormulaC25H23FN2O3S
Molecular Weight450.54 g/mol
Exact Mass450.14
IUPAC Name(5S)-10-(cyclopropylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESC[C@@H]1N=C(c2ccc(F)cc2)c2ccc(CS(=O)(=O)C3CC3)cc2-c2cn(C)c(=O)cc21
InChIInChI=1S/C25H23FN2O3S/c1-15-21-12-24(29)28(2)13-23(21)22-11-16(14-32(30,31)19-8-9-19)3-10-20(22)25(27-15)17-4-6-18(26)7-5-17/h3-7,10-13,15,19H,8-9,14H2,1-2H3/t15-/m0/s1
InChIKeyHSPMWRNYOVGNFH-HNNXBMFYSA-N
XLogP4.18
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-10-(cyclopropylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The IUPAC name of (5S)-10-(cyclopropylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one (CID 134514486) is (5S)-10-(cyclopropylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one.
What is the SMILES notation for (5S)-10-(cyclopropylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The canonical SMILES for (5S)-10-(cyclopropylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one is C[C@@H]1N=C(c2ccc(F)cc2)c2ccc(CS(=O)(=O)C3CC3)cc2-c2cn(C)c(=O)cc21.
What is the InChIKey of (5S)-10-(cyclopropylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The InChIKey is HSPMWRNYOVGNFH-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H23FN2O3S/c1-15-21-12-24(29)28(2)13-23(21)22-11-16(14-32(30,31)19-8-9-19)3-10-20(22)25(27-15)17-4-6-18(26)7-5-17/h3-7,10-13,15,19H,8-9,14H2,1-2H3/t15-/m0/s1.
What are the key properties of (5S)-10-(cyclopropylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
(5S)-10-(cyclopropylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one has a molecular weight of 450.54 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-10-(cyclopropylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one is sourced from PubChem (CID 134514486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).