(2S)-N-(furan-2-ylmethyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide

C18H20N2O3 — CID 100831120

IUPAC(2S)-N-(furan-2-ylmethyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
SMILESC[C@@H](C(=O)NCc1ccco1)N1C(=O)CCCc2ccccc21
InChIInChI=1S/C18H20N2O3/c1-13(18(22)19-12-15-8-5-11-23-15)20-16-9-3-2-6-14(16)7-4-10-17(20)21/h2-3,5-6,8-9,11,13H,4,7,10,12H2,1H3,(H,19,22)/t13-/m0/s1
InChIKeyXFRRBYLHHDXJDV-ZDUSSCGKSA-N
MW312.37 g/mol
LogP2.65
Rot. Bonds4

About (2S)-N-(furan-2-ylmethyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide

(2S)-N-(furan-2-ylmethyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide (PubChem CID 100831120) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (2S)-N-(furan-2-ylmethyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(furan-2-ylmethyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
PubChem CID100831120
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(2S)-N-(furan-2-ylmethyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
SMILESC[C@@H](C(=O)NCc1ccco1)N1C(=O)CCCc2ccccc21
InChIInChI=1S/C18H20N2O3/c1-13(18(22)19-12-15-8-5-11-23-15)20-16-9-3-2-6-14(16)7-4-10-17(20)21/h2-3,5-6,8-9,11,13H,4,7,10,12H2,1H3,(H,19,22)/t13-/m0/s1
InChIKeyXFRRBYLHHDXJDV-ZDUSSCGKSA-N
XLogP2.65
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(furan-2-ylmethyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide
CID 92864267
N-[(3-fluorophenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 50758149
(2S)-N-cyclopentyl-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 92886787
(2S)-N-[3-(cyclopropylamino)-3-oxopropyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 100831171
(2R)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 92886794
N-[3-(3-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 110211041
(2S)-N-benzyl-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide
CID 92742614
N-(furan-2-ylmethyl)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]propanamide
CID 51096389
1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 46276085
(2R)-2-[(1S,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)propanamide
CID 98284944
(2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)propanamide
CID 98278843
(2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)propanamide
CID 98278844

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(furan-2-ylmethyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide?
The IUPAC name of (2S)-N-(furan-2-ylmethyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide (CID 100831120) is (2S)-N-(furan-2-ylmethyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(furan-2-ylmethyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide?
The canonical SMILES for (2S)-N-(furan-2-ylmethyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide is C[C@@H](C(=O)NCc1ccco1)N1C(=O)CCCc2ccccc21.
What is the InChIKey of (2S)-N-(furan-2-ylmethyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide?
The InChIKey is XFRRBYLHHDXJDV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-13(18(22)19-12-15-8-5-11-23-15)20-16-9-3-2-6-14(16)7-4-10-17(20)21/h2-3,5-6,8-9,11,13H,4,7,10,12H2,1H3,(H,19,22)/t13-/m0/s1.
What are the key properties of (2S)-N-(furan-2-ylmethyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide?
(2S)-N-(furan-2-ylmethyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide has a molecular weight of 312.37 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(furan-2-ylmethyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide is sourced from PubChem (CID 100831120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).