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

C26H26FN3O4S — CID 134514610

IUPACN-ethyl-2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(F)cc2)c2ccc(CS(C)(=O)=O)cc2-c2cn(C)c(=O)cc21
InChIInChI=1S/C26H26FN3O4S/c1-4-28-24(31)13-23-21-12-25(32)30(2)14-22(21)20-11-16(15-35(3,33)34)5-10-19(20)26(29-23)17-6-8-18(27)9-7-17/h5-12,14,23H,4,13,15H2,1-3H3,(H,28,31)/t23-/m0/s1
InChIKeyZMWCBZJNZJZRLT-QHCPKHFHSA-N
MW495.58 g/mol
LogP3.15
Rot. Bonds6

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

N-ethyl-2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide (PubChem CID 134514610) has the molecular formula C26H26FN3O4S and a molecular weight of 495.58 g/mol. Its IUPAC name is N-ethyl-2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide
PubChem CID134514610
Molecular FormulaC26H26FN3O4S
Molecular Weight495.58 g/mol
Exact Mass495.16
IUPAC NameN-ethyl-2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(F)cc2)c2ccc(CS(C)(=O)=O)cc2-c2cn(C)c(=O)cc21
InChIInChI=1S/C26H26FN3O4S/c1-4-28-24(31)13-23-21-12-25(32)30(2)14-22(21)20-11-16(15-35(3,33)34)5-10-19(20)26(29-23)17-6-8-18(27)9-7-17/h5-12,14,23H,4,13,15H2,1-3H3,(H,28,31)/t23-/m0/s1
InChIKeyZMWCBZJNZJZRLT-QHCPKHFHSA-N
XLogP3.15
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.15
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)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide?
The IUPAC name of N-ethyl-2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide (CID 134514610) is N-ethyl-2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide.
What is the SMILES notation for N-ethyl-2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide?
The canonical SMILES for N-ethyl-2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-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(C)(=O)=O)cc2-c2cn(C)c(=O)cc21.
What is the InChIKey of N-ethyl-2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide?
The InChIKey is ZMWCBZJNZJZRLT-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26FN3O4S/c1-4-28-24(31)13-23-21-12-25(32)30(2)14-22(21)20-11-16(15-35(3,33)34)5-10-19(20)26(29-23)17-6-8-18(27)9-7-17/h5-12,14,23H,4,13,15H2,1-3H3,(H,28,31)/t23-/m0/s1.
What are the key properties of N-ethyl-2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide?
N-ethyl-2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide has a molecular weight of 495.58 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide is sourced from PubChem (CID 134514610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).