(3S)-3-amino-7-methoxy-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one

C11H15N3O2 — CID 134607539

IUPAC(3S)-3-amino-7-methoxy-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one
SMILESCOc1cc2c(cn1)N(C)C(=O)[C@@H](N)CC2
InChIInChI=1S/C11H15N3O2/c1-14-9-6-13-10(16-2)5-7(9)3-4-8(12)11(14)15/h5-6,8H,3-4,12H2,1-2H3/t8-/m0/s1
InChIKeyBFVRJLJPPPOGRG-QMMMGPOBSA-N
MW221.26 g/mol
LogP0.33
Rot. Bonds1

About (3S)-3-amino-7-methoxy-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one

(3S)-3-amino-7-methoxy-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one (PubChem CID 134607539) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is (3S)-3-amino-7-methoxy-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one.

Molecular Properties

Compound Name(3S)-3-amino-7-methoxy-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one
PubChem CID134607539
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name(3S)-3-amino-7-methoxy-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one
SMILESCOc1cc2c(cn1)N(C)C(=O)[C@@H](N)CC2
InChIInChI=1S/C11H15N3O2/c1-14-9-6-13-10(16-2)5-7(9)3-4-8(12)11(14)15/h5-6,8H,3-4,12H2,1-2H3/t8-/m0/s1
InChIKeyBFVRJLJPPPOGRG-QMMMGPOBSA-N
XLogP0.33
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-7-methoxy-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one?
The IUPAC name of (3S)-3-amino-7-methoxy-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one (CID 134607539) is (3S)-3-amino-7-methoxy-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one.
What is the SMILES notation for (3S)-3-amino-7-methoxy-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one?
The canonical SMILES for (3S)-3-amino-7-methoxy-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one is COc1cc2c(cn1)N(C)C(=O)[C@@H](N)CC2.
What is the InChIKey of (3S)-3-amino-7-methoxy-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one?
The InChIKey is BFVRJLJPPPOGRG-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-14-9-6-13-10(16-2)5-7(9)3-4-8(12)11(14)15/h5-6,8H,3-4,12H2,1-2H3/t8-/m0/s1.
What are the key properties of (3S)-3-amino-7-methoxy-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one?
(3S)-3-amino-7-methoxy-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one has a molecular weight of 221.26 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-7-methoxy-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one is sourced from PubChem (CID 134607539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).