(2S)-N-(2-cyclopropylethyl)-1-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide

C22H27F2N3O3 — CID 161492005

IUPAC(2S)-N-(2-cyclopropylethyl)-1-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide
SMILESC[C@H]1CC(=O)Cc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C22H27F2N3O3/c1-14-10-18(28)12-17-11-16(20(29)25-8-6-15-2-3-15)4-5-19(17)27(14)21(30)26-9-7-22(23,24)13-26/h4-5,11,14-15H,2-3,6-10,12-13H2,1H3,(H,25,29)/t14-/m0/s1
InChIKeyWFSRZHOBSLRGRN-AWEZNQCLSA-N
MW419.47 g/mol
LogP3.39
Rot. Bonds4

About (2S)-N-(2-cyclopropylethyl)-1-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide

(2S)-N-(2-cyclopropylethyl)-1-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide (PubChem CID 161492005) has the molecular formula C22H27F2N3O3 and a molecular weight of 419.47 g/mol. Its IUPAC name is (2S)-N-(2-cyclopropylethyl)-1-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-cyclopropylethyl)-1-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide
PubChem CID161492005
Molecular FormulaC22H27F2N3O3
Molecular Weight419.47 g/mol
Exact Mass419.20
IUPAC Name(2S)-N-(2-cyclopropylethyl)-1-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide
SMILESC[C@H]1CC(=O)Cc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C22H27F2N3O3/c1-14-10-18(28)12-17-11-16(20(29)25-8-6-15-2-3-15)4-5-19(17)27(14)21(30)26-9-7-22(23,24)13-26/h4-5,11,14-15H,2-3,6-10,12-13H2,1H3,(H,25,29)/t14-/m0/s1
InChIKeyWFSRZHOBSLRGRN-AWEZNQCLSA-N
XLogP3.39
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-(2-cyclopropylethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide
CID 159772344
(2S)-N-(2-cyclopropylethyl)-2-methyl-4-oxo-1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 137499325
tert-butyl 4-[(2S)-7-(2-cyclopropylethylcarbamoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbonyl]piperazine-1-carboxylate
CID 149242317
N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide
CID 158086496
(2S)-7-N-(2-cyclopropylethyl)-1-N-(1-ethylpiperidin-4-yl)-1-N,2-dimethyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1,7-dicarboxamide
CID 142529073
N-(2-cyclopropylethyl)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxamide
CID 137499276
N-(2-cyclohexylethyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 46481193
3-methyl-4-(methylamino)-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 114516650
N-(2-cyclohexylethyl)-2-oxo-1,3-dihydroindole-6-carboxamide
CID 102712046
N-(2-cyclopentylethyl)-4-fluoro-3-methylbenzamide
CID 63212188
4-amino-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide;dihydrochloride
CID 119865905
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CID 54932498

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-cyclopropylethyl)-1-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide?
The IUPAC name of (2S)-N-(2-cyclopropylethyl)-1-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide (CID 161492005) is (2S)-N-(2-cyclopropylethyl)-1-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide.
What is the SMILES notation for (2S)-N-(2-cyclopropylethyl)-1-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide?
The canonical SMILES for (2S)-N-(2-cyclopropylethyl)-1-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide is C[C@H]1CC(=O)Cc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N1CCC(F)(F)C1.
What is the InChIKey of (2S)-N-(2-cyclopropylethyl)-1-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide?
The InChIKey is WFSRZHOBSLRGRN-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H27F2N3O3/c1-14-10-18(28)12-17-11-16(20(29)25-8-6-15-2-3-15)4-5-19(17)27(14)21(30)26-9-7-22(23,24)13-26/h4-5,11,14-15H,2-3,6-10,12-13H2,1H3,(H,25,29)/t14-/m0/s1.
What are the key properties of (2S)-N-(2-cyclopropylethyl)-1-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide?
(2S)-N-(2-cyclopropylethyl)-1-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide has a molecular weight of 419.47 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-cyclopropylethyl)-1-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide is sourced from PubChem (CID 161492005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).