(E)-N-methyl-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide

C13H15N3O2 — CID 10377212

IUPAC(E)-N-methyl-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide
SMILESCNC(=O)/C=C/c1cnc2c(c1)CCCC(=O)N2
InChIInChI=1S/C13H15N3O2/c1-14-11(17)6-5-9-7-10-3-2-4-12(18)16-13(10)15-8-9/h5-8H,2-4H2,1H3,(H,14,17)(H,15,16,18)/b6-5+
InChIKeyOJEGYRCERKKFHE-AATRIKPKSA-N
MW245.28 g/mol
LogP1.12
Rot. Bonds2

About (E)-N-methyl-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide

(E)-N-methyl-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide (PubChem CID 10377212) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is (E)-N-methyl-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide
PubChem CID10377212
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name(E)-N-methyl-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide
SMILESCNC(=O)/C=C/c1cnc2c(c1)CCCC(=O)N2
InChIInChI=1S/C13H15N3O2/c1-14-11(17)6-5-9-7-10-3-2-4-12(18)16-13(10)15-8-9/h5-8H,2-4H2,1H3,(H,14,17)(H,15,16,18)/b6-5+
InChIKeyOJEGYRCERKKFHE-AATRIKPKSA-N
XLogP1.12
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-methyl-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide (CID 10377212) is (E)-N-methyl-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-methyl-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide is CNC(=O)/C=C/c1cnc2c(c1)CCCC(=O)N2.
What is the InChIKey of (E)-N-methyl-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide?
The InChIKey is OJEGYRCERKKFHE-AATRIKPKSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-14-11(17)6-5-9-7-10-3-2-4-12(18)16-13(10)15-8-9/h5-8H,2-4H2,1H3,(H,14,17)(H,15,16,18)/b6-5+.
What are the key properties of (E)-N-methyl-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide?
(E)-N-methyl-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide has a molecular weight of 245.28 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide is sourced from PubChem (CID 10377212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).