(3S)-3-amino-1,7-dimethyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione

C11H15N3O2 — CID 134458695

IUPAC(3S)-3-amino-1,7-dimethyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione
SMILESCN1C(=O)[C@@H](N)CCc2cn(C)c(=O)cc21
InChIInChI=1S/C11H15N3O2/c1-13-6-7-3-4-8(12)11(16)14(2)9(7)5-10(13)15/h5-6,8H,3-4,12H2,1-2H3/t8-/m0/s1
InChIKeyYGXHVSMYJHVPRE-QMMMGPOBSA-N
MW221.26 g/mol
LogP-0.38
Rot. Bonds

About (3S)-3-amino-1,7-dimethyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione

(3S)-3-amino-1,7-dimethyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione (PubChem CID 134458695) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is (3S)-3-amino-1,7-dimethyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione.

Molecular Properties

Compound Name(3S)-3-amino-1,7-dimethyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione
PubChem CID134458695
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name(3S)-3-amino-1,7-dimethyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione
SMILESCN1C(=O)[C@@H](N)CCc2cn(C)c(=O)cc21
InChIInChI=1S/C11H15N3O2/c1-13-6-7-3-4-8(12)11(16)14(2)9(7)5-10(13)15/h5-6,8H,3-4,12H2,1-2H3/t8-/m0/s1
InChIKeyYGXHVSMYJHVPRE-QMMMGPOBSA-N
XLogP-0.38
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-amino-1,7-dimethyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione with MolForge

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Launch Full Analysis

Related Compounds

N-(5-(azepane-1-carbonyl)-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)butyramide
CID 45498220
3-azido-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione
CID 134458705
3-amino-7-ethyl-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one
CID 134458706
2-[[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]amino]-N-methylideneprop-2-enimidamide
CID 134458710
(3S)-3-amino-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione
CID 134458719
(3R)-3-amino-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione
CID 134458722
3-Amino-1,7-dimethyl-4,5-dihydro-1H-pyrido[4,3-b]azepine-2,8(3H,7H)-dione
CID 134458833
3-amino-1,7-dimethyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one
CID 134458834
(2Z)-2-[(6S)-6-amino-1-methyl-2-methylidene-7-oxoazepan-3-ylidene]acetaldehyde
CID 134458846
(2Z)-2-[(6R)-6-amino-1-methyl-2-methylidene-7-oxoazepan-3-ylidene]acetaldehyde
CID 134458847
N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-imino-2-(methylideneamino)acetamide
CID 134458854
3-amino-7-(cyclopropylmethyl)-1-methyl-8-methylidene-4,5-dihydro-3H-pyrido[4,3-b]azepin-2-one
CID 134458858

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1,7-dimethyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione?
The IUPAC name of (3S)-3-amino-1,7-dimethyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione (CID 134458695) is (3S)-3-amino-1,7-dimethyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione.
What is the SMILES notation for (3S)-3-amino-1,7-dimethyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione?
The canonical SMILES for (3S)-3-amino-1,7-dimethyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione is CN1C(=O)[C@@H](N)CCc2cn(C)c(=O)cc21.
What is the InChIKey of (3S)-3-amino-1,7-dimethyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione?
The InChIKey is YGXHVSMYJHVPRE-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-13-6-7-3-4-8(12)11(16)14(2)9(7)5-10(13)15/h5-6,8H,3-4,12H2,1-2H3/t8-/m0/s1.
What are the key properties of (3S)-3-amino-1,7-dimethyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione?
(3S)-3-amino-1,7-dimethyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione has a molecular weight of 221.26 g/mol, XLogP of -0.38, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1,7-dimethyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione is sourced from PubChem (CID 134458695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).