2-(cyclopropylmethoxy)-4-oxo-N-(pyridin-4-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide

C21H25N3O3 — CID 91904576

IUPAC2-(cyclopropylmethoxy)-4-oxo-N-(pyridin-4-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
SMILESO=C(NCc1ccncc1)c1c(OCC2CC2)cc(=O)n2c1CCCCC2
InChIInChI=1S/C21H25N3O3/c25-19-12-18(27-14-16-5-6-16)20(17-4-2-1-3-11-24(17)19)21(26)23-13-15-7-9-22-10-8-15/h7-10,12,16H,1-6,11,13-14H2,(H,23,26)
InChIKeyGCRBNXVHKZURAR-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.69
Rot. Bonds6

About 2-(cyclopropylmethoxy)-4-oxo-N-(pyridin-4-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide

2-(cyclopropylmethoxy)-4-oxo-N-(pyridin-4-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide (PubChem CID 91904576) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-(cyclopropylmethoxy)-4-oxo-N-(pyridin-4-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide.

Molecular Properties

Compound Name2-(cyclopropylmethoxy)-4-oxo-N-(pyridin-4-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
PubChem CID91904576
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name2-(cyclopropylmethoxy)-4-oxo-N-(pyridin-4-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
SMILESO=C(NCc1ccncc1)c1c(OCC2CC2)cc(=O)n2c1CCCCC2
InChIInChI=1S/C21H25N3O3/c25-19-12-18(27-14-16-5-6-16)20(17-4-2-1-3-11-24(17)19)21(26)23-13-15-7-9-22-10-8-15/h7-10,12,16H,1-6,11,13-14H2,(H,23,26)
InChIKeyGCRBNXVHKZURAR-UHFFFAOYSA-N
XLogP2.69
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethoxy)-4-oxo-N-(pyridin-4-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
The IUPAC name of 2-(cyclopropylmethoxy)-4-oxo-N-(pyridin-4-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide (CID 91904576) is 2-(cyclopropylmethoxy)-4-oxo-N-(pyridin-4-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide.
What is the SMILES notation for 2-(cyclopropylmethoxy)-4-oxo-N-(pyridin-4-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
The canonical SMILES for 2-(cyclopropylmethoxy)-4-oxo-N-(pyridin-4-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide is O=C(NCc1ccncc1)c1c(OCC2CC2)cc(=O)n2c1CCCCC2.
What is the InChIKey of 2-(cyclopropylmethoxy)-4-oxo-N-(pyridin-4-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
The InChIKey is GCRBNXVHKZURAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-19-12-18(27-14-16-5-6-16)20(17-4-2-1-3-11-24(17)19)21(26)23-13-15-7-9-22-10-8-15/h7-10,12,16H,1-6,11,13-14H2,(H,23,26).
What are the key properties of 2-(cyclopropylmethoxy)-4-oxo-N-(pyridin-4-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
2-(cyclopropylmethoxy)-4-oxo-N-(pyridin-4-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethoxy)-4-oxo-N-(pyridin-4-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide is sourced from PubChem (CID 91904576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).