3-amino-7-propyl-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one

C12H19N3O — CID 130246155

IUPAC3-amino-7-propyl-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one
SMILESCCCN1CCc2cc(N)c(=O)[nH]c2CC1
InChIInChI=1S/C12H19N3O/c1-2-5-15-6-3-9-8-10(13)12(16)14-11(9)4-7-15/h8H,2-7,13H2,1H3,(H,14,16)
InChIKeyGTRZNSNSDRGQRK-UHFFFAOYSA-N
MW221.30 g/mol
LogP0.77
Rot. Bonds2

About 3-amino-7-propyl-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one

3-amino-7-propyl-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one (PubChem CID 130246155) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-amino-7-propyl-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one.

Molecular Properties

Compound Name3-amino-7-propyl-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one
PubChem CID130246155
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name3-amino-7-propyl-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one
SMILESCCCN1CCc2cc(N)c(=O)[nH]c2CC1
InChIInChI=1S/C12H19N3O/c1-2-5-15-6-3-9-8-10(13)12(16)14-11(9)4-7-15/h8H,2-7,13H2,1H3,(H,14,16)
InChIKeyGTRZNSNSDRGQRK-UHFFFAOYSA-N
XLogP0.77
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7-propyl-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one?
The IUPAC name of 3-amino-7-propyl-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one (CID 130246155) is 3-amino-7-propyl-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one.
What is the SMILES notation for 3-amino-7-propyl-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one?
The canonical SMILES for 3-amino-7-propyl-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one is CCCN1CCc2cc(N)c(=O)[nH]c2CC1.
What is the InChIKey of 3-amino-7-propyl-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one?
The InChIKey is GTRZNSNSDRGQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-2-5-15-6-3-9-8-10(13)12(16)14-11(9)4-7-15/h8H,2-7,13H2,1H3,(H,14,16).
What are the key properties of 3-amino-7-propyl-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one?
3-amino-7-propyl-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one has a molecular weight of 221.30 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-propyl-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one is sourced from PubChem (CID 130246155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).