(2S)-N-[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide

C17H27N3O2 — CID 70089062

IUPAC(2S)-N-[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide
SMILESCC(C)CN1CC[C@@H]2CCC=CC2=C(NC(=O)[C@H](C)N)C1=O
InChIInChI=1S/C17H27N3O2/c1-11(2)10-20-9-8-13-6-4-5-7-14(13)15(17(20)22)19-16(21)12(3)18/h5,7,11-13H,4,6,8-10,18H2,1-3H3,(H,19,21)/t12-,13-/m0/s1
InChIKeyRGKVHIHWZXZCIH-STQMWFEESA-N
MW305.42 g/mol
LogP1.56
Rot. Bonds4

About (2S)-N-[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide

(2S)-N-[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide (PubChem CID 70089062) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is (2S)-N-[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide.

Molecular Properties

Compound Name(2S)-N-[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide
PubChem CID70089062
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name(2S)-N-[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide
SMILESCC(C)CN1CC[C@@H]2CCC=CC2=C(NC(=O)[C@H](C)N)C1=O
InChIInChI=1S/C17H27N3O2/c1-11(2)10-20-9-8-13-6-4-5-7-14(13)15(17(20)22)19-16(21)12(3)18/h5,7,11-13H,4,6,8-10,18H2,1-3H3,(H,19,21)/t12-,13-/m0/s1
InChIKeyRGKVHIHWZXZCIH-STQMWFEESA-N
XLogP1.56
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide?
The IUPAC name of (2S)-N-[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide (CID 70089062) is (2S)-N-[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide.
What is the SMILES notation for (2S)-N-[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide?
The canonical SMILES for (2S)-N-[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide is CC(C)CN1CC[C@@H]2CCC=CC2=C(NC(=O)[C@H](C)N)C1=O.
What is the InChIKey of (2S)-N-[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide?
The InChIKey is RGKVHIHWZXZCIH-STQMWFEESA-N. The full InChI is InChI=1S/C17H27N3O2/c1-11(2)10-20-9-8-13-6-4-5-7-14(13)15(17(20)22)19-16(21)12(3)18/h5,7,11-13H,4,6,8-10,18H2,1-3H3,(H,19,21)/t12-,13-/m0/s1.
What are the key properties of (2S)-N-[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide?
(2S)-N-[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide has a molecular weight of 305.42 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide is sourced from PubChem (CID 70089062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).