(2S)-N-[3-(cyclopropylamino)-3-oxopropyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide

C19H25N3O3 — CID 100831171

IUPAC(2S)-N-[3-(cyclopropylamino)-3-oxopropyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
SMILESC[C@@H](C(=O)NCCC(=O)NC1CC1)N1C(=O)CCCc2ccccc21
InChIInChI=1S/C19H25N3O3/c1-13(19(25)20-12-11-17(23)21-15-9-10-15)22-16-7-3-2-5-14(16)6-4-8-18(22)24/h2-3,5,7,13,15H,4,6,8-12H2,1H3,(H,20,25)(H,21,23)/t13-/m0/s1
InChIKeyPQGMJMZDGAKESD-ZDUSSCGKSA-N
MW343.43 g/mol
LogP1.53
Rot. Bonds6

About (2S)-N-[3-(cyclopropylamino)-3-oxopropyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide

(2S)-N-[3-(cyclopropylamino)-3-oxopropyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide (PubChem CID 100831171) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (2S)-N-[3-(cyclopropylamino)-3-oxopropyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[3-(cyclopropylamino)-3-oxopropyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
PubChem CID100831171
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(2S)-N-[3-(cyclopropylamino)-3-oxopropyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
SMILESC[C@@H](C(=O)NCCC(=O)NC1CC1)N1C(=O)CCCc2ccccc21
InChIInChI=1S/C19H25N3O3/c1-13(19(25)20-12-11-17(23)21-15-9-10-15)22-16-7-3-2-5-14(16)6-4-8-18(22)24/h2-3,5,7,13,15H,4,6,8-12H2,1H3,(H,20,25)(H,21,23)/t13-/m0/s1
InChIKeyPQGMJMZDGAKESD-ZDUSSCGKSA-N
XLogP1.53
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-cyclopentyl-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 92886787
(2R)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 92886794
(2S)-N-(furan-2-ylmethyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 100831120
N-[(3-fluorophenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 50758149
N-[3-(3-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 110211041
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 100831102
(2R)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 100831135
(2S)-N-(6-methyl-2-pyridinyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 100831115
(2R)-N-(3-ethoxypropyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide
CID 92886750
N-cyclopentyl-3-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 110983412
1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 46276085
1-(3-oxopentan-2-yl)-3,4-dihydroquinolin-2-one
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(cyclopropylamino)-3-oxopropyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide?
The IUPAC name of (2S)-N-[3-(cyclopropylamino)-3-oxopropyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide (CID 100831171) is (2S)-N-[3-(cyclopropylamino)-3-oxopropyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[3-(cyclopropylamino)-3-oxopropyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide?
The canonical SMILES for (2S)-N-[3-(cyclopropylamino)-3-oxopropyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide is C[C@@H](C(=O)NCCC(=O)NC1CC1)N1C(=O)CCCc2ccccc21.
What is the InChIKey of (2S)-N-[3-(cyclopropylamino)-3-oxopropyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide?
The InChIKey is PQGMJMZDGAKESD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-13(19(25)20-12-11-17(23)21-15-9-10-15)22-16-7-3-2-5-14(16)6-4-8-18(22)24/h2-3,5,7,13,15H,4,6,8-12H2,1H3,(H,20,25)(H,21,23)/t13-/m0/s1.
What are the key properties of (2S)-N-[3-(cyclopropylamino)-3-oxopropyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide?
(2S)-N-[3-(cyclopropylamino)-3-oxopropyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide has a molecular weight of 343.43 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(cyclopropylamino)-3-oxopropyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide is sourced from PubChem (CID 100831171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).