(2S)-N-(6-methyl-2-pyridinyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide

C19H21N3O2 — CID 100831115

IUPAC(2S)-N-(6-methyl-2-pyridinyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
SMILESCc1cccc(NC(=O)[C@H](C)N2C(=O)CCCc3ccccc32)n1
InChIInChI=1S/C19H21N3O2/c1-13-7-5-11-17(20-13)21-19(24)14(2)22-16-10-4-3-8-15(16)9-6-12-18(22)23/h3-5,7-8,10-11,14H,6,9,12H2,1-2H3,(H,20,21,24)/t14-/m0/s1
InChIKeyUKSDOPFDIKOZCP-AWEZNQCLSA-N
MW323.40 g/mol
LogP3.09
Rot. Bonds3

About (2S)-N-(6-methyl-2-pyridinyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide

(2S)-N-(6-methyl-2-pyridinyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide (PubChem CID 100831115) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (2S)-N-(6-methyl-2-pyridinyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(6-methyl-2-pyridinyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
PubChem CID100831115
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name(2S)-N-(6-methyl-2-pyridinyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
SMILESCc1cccc(NC(=O)[C@H](C)N2C(=O)CCCc3ccccc32)n1
InChIInChI=1S/C19H21N3O2/c1-13-7-5-11-17(20-13)21-19(24)14(2)22-16-10-4-3-8-15(16)9-6-12-18(22)23/h3-5,7-8,10-11,14H,6,9,12H2,1-2H3,(H,20,21,24)/t14-/m0/s1
InChIKeyUKSDOPFDIKOZCP-AWEZNQCLSA-N
XLogP3.09
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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-cyclopentyl-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 92886787
N-(6-methyl-2-pyridinyl)-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide
CID 122279940
(2S)-N-[3-(cyclopropylamino)-3-oxopropyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 100831171
(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
1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 46276085
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 110211044
N-[3-(3-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 110211041
(2R)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 92886794
2-amino-N-(6-methyl-2-pyridinyl)propanamide
CID 60731757

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-methyl-2-pyridinyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide?
The IUPAC name of (2S)-N-(6-methyl-2-pyridinyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide (CID 100831115) is (2S)-N-(6-methyl-2-pyridinyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(6-methyl-2-pyridinyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide?
The canonical SMILES for (2S)-N-(6-methyl-2-pyridinyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide is Cc1cccc(NC(=O)[C@H](C)N2C(=O)CCCc3ccccc32)n1.
What is the InChIKey of (2S)-N-(6-methyl-2-pyridinyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide?
The InChIKey is UKSDOPFDIKOZCP-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-13-7-5-11-17(20-13)21-19(24)14(2)22-16-10-4-3-8-15(16)9-6-12-18(22)23/h3-5,7-8,10-11,14H,6,9,12H2,1-2H3,(H,20,21,24)/t14-/m0/s1.
What are the key properties of (2S)-N-(6-methyl-2-pyridinyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide?
(2S)-N-(6-methyl-2-pyridinyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide has a molecular weight of 323.40 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-methyl-2-pyridinyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide is sourced from PubChem (CID 100831115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).