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

C14H19N3O2 — CID 134458719

IUPAC(3S)-3-amino-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione
SMILESCN1C(=O)[C@@H](N)CCc2cn(CC3CC3)c(=O)cc21
InChIInChI=1S/C14H19N3O2/c1-16-12-6-13(18)17(7-9-2-3-9)8-10(12)4-5-11(15)14(16)19/h6,8-9,11H,2-5,7,15H2,1H3/t11-/m0/s1
InChIKeyWOSMCGHGWPHPPD-NSHDSACASA-N
MW261.32 g/mol
LogP0.49
Rot. Bonds2

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

(3S)-3-amino-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione (PubChem CID 134458719) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is (3S)-3-amino-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione.

Molecular Properties

Compound Name(3S)-3-amino-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione
PubChem CID134458719
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name(3S)-3-amino-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione
SMILESCN1C(=O)[C@@H](N)CCc2cn(CC3CC3)c(=O)cc21
InChIInChI=1S/C14H19N3O2/c1-16-12-6-13(18)17(7-9-2-3-9)8-10(12)4-5-11(15)14(16)19/h6,8-9,11H,2-5,7,15H2,1H3/t11-/m0/s1
InChIKeyWOSMCGHGWPHPPD-NSHDSACASA-N
XLogP0.49
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.49
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-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione?
The IUPAC name of (3S)-3-amino-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione (CID 134458719) is (3S)-3-amino-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione.
What is the SMILES notation for (3S)-3-amino-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione?
The canonical SMILES for (3S)-3-amino-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione is CN1C(=O)[C@@H](N)CCc2cn(CC3CC3)c(=O)cc21.
What is the InChIKey of (3S)-3-amino-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione?
The InChIKey is WOSMCGHGWPHPPD-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N3O2/c1-16-12-6-13(18)17(7-9-2-3-9)8-10(12)4-5-11(15)14(16)19/h6,8-9,11H,2-5,7,15H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-3-amino-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione?
(3S)-3-amino-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione has a molecular weight of 261.32 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione is sourced from PubChem (CID 134458719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).