3-[[(1S)-1-cyclohexylethyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C18H26N2O — CID 103313428

IUPAC3-[[(1S)-1-cyclohexylethyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESC[C@H](NC1CCc2ccccc2NC1=O)C1CCCCC1
InChIInChI=1S/C18H26N2O/c1-13(14-7-3-2-4-8-14)19-17-12-11-15-9-5-6-10-16(15)20-18(17)21/h5-6,9-10,13-14,17,19H,2-4,7-8,11-12H2,1H3,(H,20,21)/t13-,17?/m0/s1
InChIKeyWAWRCXIIBZYBKF-CWQZNGJJSA-N
MW286.42 g/mol
LogP3.50
Rot. Bonds3

About 3-[[(1S)-1-cyclohexylethyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-[[(1S)-1-cyclohexylethyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103313428) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 3-[[(1S)-1-cyclohexylethyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-[[(1S)-1-cyclohexylethyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103313428
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name3-[[(1S)-1-cyclohexylethyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESC[C@H](NC1CCc2ccccc2NC1=O)C1CCCCC1
InChIInChI=1S/C18H26N2O/c1-13(14-7-3-2-4-8-14)19-17-12-11-15-9-5-6-10-16(15)20-18(17)21/h5-6,9-10,13-14,17,19H,2-4,7-8,11-12H2,1H3,(H,20,21)/t13-,17?/m0/s1
InChIKeyWAWRCXIIBZYBKF-CWQZNGJJSA-N
XLogP3.50
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-cyclohexylethyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-[[(1S)-1-cyclohexylethyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103313428) is 3-[[(1S)-1-cyclohexylethyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-[[(1S)-1-cyclohexylethyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-[[(1S)-1-cyclohexylethyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is C[C@H](NC1CCc2ccccc2NC1=O)C1CCCCC1.
What is the InChIKey of 3-[[(1S)-1-cyclohexylethyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is WAWRCXIIBZYBKF-CWQZNGJJSA-N. The full InChI is InChI=1S/C18H26N2O/c1-13(14-7-3-2-4-8-14)19-17-12-11-15-9-5-6-10-16(15)20-18(17)21/h5-6,9-10,13-14,17,19H,2-4,7-8,11-12H2,1H3,(H,20,21)/t13-,17?/m0/s1.
What are the key properties of 3-[[(1S)-1-cyclohexylethyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-[[(1S)-1-cyclohexylethyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 286.42 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-cyclohexylethyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103313428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).