N-ethyl-2-[(5S)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide

C27H28FN3O4S — CID 134514301

IUPACN-ethyl-2-[(5S)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(F)cc2)c2ccc(CS(=O)(=O)CC)cc2-c2cn(C)c(=O)cc21
InChIInChI=1S/C27H28FN3O4S/c1-4-29-25(32)14-24-22-13-26(33)31(3)15-23(22)21-12-17(16-36(34,35)5-2)6-11-20(21)27(30-24)18-7-9-19(28)10-8-18/h6-13,15,24H,4-5,14,16H2,1-3H3,(H,29,32)/t24-/m0/s1
InChIKeyUWEOJCOKLVMVGM-DEOSSOPVSA-N
MW509.60 g/mol
LogP3.54
Rot. Bonds7

About N-ethyl-2-[(5S)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide

N-ethyl-2-[(5S)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide (PubChem CID 134514301) has the molecular formula C27H28FN3O4S and a molecular weight of 509.60 g/mol. Its IUPAC name is N-ethyl-2-[(5S)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[(5S)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide
PubChem CID134514301
Molecular FormulaC27H28FN3O4S
Molecular Weight509.60 g/mol
Exact Mass509.18
IUPAC NameN-ethyl-2-[(5S)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(F)cc2)c2ccc(CS(=O)(=O)CC)cc2-c2cn(C)c(=O)cc21
InChIInChI=1S/C27H28FN3O4S/c1-4-29-25(32)14-24-22-13-26(33)31(3)15-23(22)21-12-17(16-36(34,35)5-2)6-11-20(21)27(30-24)18-7-9-19(28)10-8-18/h6-13,15,24H,4-5,14,16H2,1-3H3,(H,29,32)/t24-/m0/s1
InChIKeyUWEOJCOKLVMVGM-DEOSSOPVSA-N
XLogP3.54
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(5S)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide?
The IUPAC name of N-ethyl-2-[(5S)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide (CID 134514301) is N-ethyl-2-[(5S)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide.
What is the SMILES notation for N-ethyl-2-[(5S)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide?
The canonical SMILES for N-ethyl-2-[(5S)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide is CCNC(=O)C[C@@H]1N=C(c2ccc(F)cc2)c2ccc(CS(=O)(=O)CC)cc2-c2cn(C)c(=O)cc21.
What is the InChIKey of N-ethyl-2-[(5S)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide?
The InChIKey is UWEOJCOKLVMVGM-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28FN3O4S/c1-4-29-25(32)14-24-22-13-26(33)31(3)15-23(22)21-12-17(16-36(34,35)5-2)6-11-20(21)27(30-24)18-7-9-19(28)10-8-18/h6-13,15,24H,4-5,14,16H2,1-3H3,(H,29,32)/t24-/m0/s1.
What are the key properties of N-ethyl-2-[(5S)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide?
N-ethyl-2-[(5S)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide has a molecular weight of 509.60 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(5S)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide is sourced from PubChem (CID 134514301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).