(9aS)-5-amino-3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one

C14H22N2O — CID 20589651

IUPAC(9aS)-5-amino-3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one
SMILESCC(C)CN1CC[C@@H]2CCC=CC2=C(N)C1=O
InChIInChI=1S/C14H22N2O/c1-10(2)9-16-8-7-11-5-3-4-6-12(11)13(15)14(16)17/h4,6,10-11H,3,5,7-9,15H2,1-2H3/t11-/m0/s1
InChIKeyBWOXMVIKQKWLCW-NSHDSACASA-N
MW234.34 g/mol
LogP2.05
Rot. Bonds2

About (9aS)-5-amino-3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one

(9aS)-5-amino-3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one (PubChem CID 20589651) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is (9aS)-5-amino-3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one.

Molecular Properties

Compound Name(9aS)-5-amino-3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one
PubChem CID20589651
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name(9aS)-5-amino-3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one
SMILESCC(C)CN1CC[C@@H]2CCC=CC2=C(N)C1=O
InChIInChI=1S/C14H22N2O/c1-10(2)9-16-8-7-11-5-3-4-6-12(11)13(15)14(16)17/h4,6,10-11H,3,5,7-9,15H2,1-2H3/t11-/m0/s1
InChIKeyBWOXMVIKQKWLCW-NSHDSACASA-N
XLogP2.05
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (9aS)-5-amino-3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one?
The IUPAC name of (9aS)-5-amino-3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one (CID 20589651) is (9aS)-5-amino-3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one.
What is the SMILES notation for (9aS)-5-amino-3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one?
The canonical SMILES for (9aS)-5-amino-3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one is CC(C)CN1CC[C@@H]2CCC=CC2=C(N)C1=O.
What is the InChIKey of (9aS)-5-amino-3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one?
The InChIKey is BWOXMVIKQKWLCW-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N2O/c1-10(2)9-16-8-7-11-5-3-4-6-12(11)13(15)14(16)17/h4,6,10-11H,3,5,7-9,15H2,1-2H3/t11-/m0/s1.
What are the key properties of (9aS)-5-amino-3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one?
(9aS)-5-amino-3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one has a molecular weight of 234.34 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-5-amino-3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one is sourced from PubChem (CID 20589651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).