(3S)-1-ethyl-3-[[(2R)-4-phenylbutan-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one

C22H28N2O — CID 59047433

IUPAC(3S)-1-ethyl-3-[[(2R)-4-phenylbutan-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCN1C(=O)[C@@H](N[C@H](C)CCc2ccccc2)CCc2ccccc21
InChIInChI=1S/C22H28N2O/c1-3-24-21-12-8-7-11-19(21)15-16-20(22(24)25)23-17(2)13-14-18-9-5-4-6-10-18/h4-12,17,20,23H,3,13-16H2,1-2H3/t17-,20+/m1/s1
InChIKeyNWHARCKRSIVUBO-XLIONFOSSA-N
MW336.48 g/mol
LogP3.97
Rot. Bonds6

About (3S)-1-ethyl-3-[[(2R)-4-phenylbutan-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one

(3S)-1-ethyl-3-[[(2R)-4-phenylbutan-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 59047433) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is (3S)-1-ethyl-3-[[(2R)-4-phenylbutan-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name(3S)-1-ethyl-3-[[(2R)-4-phenylbutan-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID59047433
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name(3S)-1-ethyl-3-[[(2R)-4-phenylbutan-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCN1C(=O)[C@@H](N[C@H](C)CCc2ccccc2)CCc2ccccc21
InChIInChI=1S/C22H28N2O/c1-3-24-21-12-8-7-11-19(21)15-16-20(22(24)25)23-17(2)13-14-18-9-5-4-6-10-18/h4-12,17,20,23H,3,13-16H2,1-2H3/t17-,20+/m1/s1
InChIKeyNWHARCKRSIVUBO-XLIONFOSSA-N
XLogP3.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethyl-3-[[(2R)-4-phenylbutan-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of (3S)-1-ethyl-3-[[(2R)-4-phenylbutan-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one (CID 59047433) is (3S)-1-ethyl-3-[[(2R)-4-phenylbutan-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for (3S)-1-ethyl-3-[[(2R)-4-phenylbutan-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for (3S)-1-ethyl-3-[[(2R)-4-phenylbutan-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one is CCN1C(=O)[C@@H](N[C@H](C)CCc2ccccc2)CCc2ccccc21.
What is the InChIKey of (3S)-1-ethyl-3-[[(2R)-4-phenylbutan-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is NWHARCKRSIVUBO-XLIONFOSSA-N. The full InChI is InChI=1S/C22H28N2O/c1-3-24-21-12-8-7-11-19(21)15-16-20(22(24)25)23-17(2)13-14-18-9-5-4-6-10-18/h4-12,17,20,23H,3,13-16H2,1-2H3/t17-,20+/m1/s1.
What are the key properties of (3S)-1-ethyl-3-[[(2R)-4-phenylbutan-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one?
(3S)-1-ethyl-3-[[(2R)-4-phenylbutan-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 336.48 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethyl-3-[[(2R)-4-phenylbutan-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 59047433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).