(3R)-3-amino-2,3,5,5a-tetrahydrobenzo[g][1]benzazepin-4-one

C14H14N2O — CID 20641425

IUPAC(3R)-3-amino-2,3,5,5a-tetrahydrobenzo[g][1]benzazepin-4-one
SMILESN[C@@H]1CC=C2c3ccccc3C=CC2NC1=O
InChIInChI=1S/C14H14N2O/c15-12-7-6-11-10-4-2-1-3-9(10)5-8-13(11)16-14(12)17/h1-6,8,12-13H,7,15H2,(H,16,17)/t12-,13?/m1/s1
InChIKeyNALNUNGMGHIDTM-PZORYLMUSA-N
MW226.28 g/mol
LogP1.31
Rot. Bonds

About (3R)-3-amino-2,3,5,5a-tetrahydrobenzo[g][1]benzazepin-4-one

(3R)-3-amino-2,3,5,5a-tetrahydrobenzo[g][1]benzazepin-4-one (PubChem CID 20641425) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is (3R)-3-amino-2,3,5,5a-tetrahydrobenzo[g][1]benzazepin-4-one.

Molecular Properties

Compound Name(3R)-3-amino-2,3,5,5a-tetrahydrobenzo[g][1]benzazepin-4-one
PubChem CID20641425
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name(3R)-3-amino-2,3,5,5a-tetrahydrobenzo[g][1]benzazepin-4-one
SMILESN[C@@H]1CC=C2c3ccccc3C=CC2NC1=O
InChIInChI=1S/C14H14N2O/c15-12-7-6-11-10-4-2-1-3-9(10)5-8-13(11)16-14(12)17/h1-6,8,12-13H,7,15H2,(H,16,17)/t12-,13?/m1/s1
InChIKeyNALNUNGMGHIDTM-PZORYLMUSA-N
XLogP1.31
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-2,3,5,5a-tetrahydrobenzo[g][1]benzazepin-4-one?
The IUPAC name of (3R)-3-amino-2,3,5,5a-tetrahydrobenzo[g][1]benzazepin-4-one (CID 20641425) is (3R)-3-amino-2,3,5,5a-tetrahydrobenzo[g][1]benzazepin-4-one.
What is the SMILES notation for (3R)-3-amino-2,3,5,5a-tetrahydrobenzo[g][1]benzazepin-4-one?
The canonical SMILES for (3R)-3-amino-2,3,5,5a-tetrahydrobenzo[g][1]benzazepin-4-one is N[C@@H]1CC=C2c3ccccc3C=CC2NC1=O.
What is the InChIKey of (3R)-3-amino-2,3,5,5a-tetrahydrobenzo[g][1]benzazepin-4-one?
The InChIKey is NALNUNGMGHIDTM-PZORYLMUSA-N. The full InChI is InChI=1S/C14H14N2O/c15-12-7-6-11-10-4-2-1-3-9(10)5-8-13(11)16-14(12)17/h1-6,8,12-13H,7,15H2,(H,16,17)/t12-,13?/m1/s1.
What are the key properties of (3R)-3-amino-2,3,5,5a-tetrahydrobenzo[g][1]benzazepin-4-one?
(3R)-3-amino-2,3,5,5a-tetrahydrobenzo[g][1]benzazepin-4-one has a molecular weight of 226.28 g/mol, XLogP of 1.31, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-2,3,5,5a-tetrahydrobenzo[g][1]benzazepin-4-one is sourced from PubChem (CID 20641425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).