N-ethyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide

C21H30N4O3 — CID 122172117

IUPACN-ethyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
SMILESCCN(Cc1cn(CC)nc1C)C(=O)c1c(OC)cc(=O)n2c1CCCCC2
InChIInChI=1S/C21H30N4O3/c1-5-23(13-16-14-24(6-2)22-15(16)3)21(27)20-17-10-8-7-9-11-25(17)19(26)12-18(20)28-4/h12,14H,5-11,13H2,1-4H3
InChIKeyOEBAXTPCEIROGK-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.77
Rot. Bonds6

About N-ethyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide

N-ethyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide (PubChem CID 122172117) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-ethyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
PubChem CID122172117
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC NameN-ethyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
SMILESCCN(Cc1cn(CC)nc1C)C(=O)c1c(OC)cc(=O)n2c1CCCCC2
InChIInChI=1S/C21H30N4O3/c1-5-23(13-16-14-24(6-2)22-15(16)3)21(27)20-17-10-8-7-9-11-25(17)19(26)12-18(20)28-4/h12,14H,5-11,13H2,1-4H3
InChIKeyOEBAXTPCEIROGK-UHFFFAOYSA-N
XLogP2.77
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
The IUPAC name of N-ethyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide (CID 122172117) is N-ethyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide.
What is the SMILES notation for N-ethyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
The canonical SMILES for N-ethyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide is CCN(Cc1cn(CC)nc1C)C(=O)c1c(OC)cc(=O)n2c1CCCCC2.
What is the InChIKey of N-ethyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
The InChIKey is OEBAXTPCEIROGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-5-23(13-16-14-24(6-2)22-15(16)3)21(27)20-17-10-8-7-9-11-25(17)19(26)12-18(20)28-4/h12,14H,5-11,13H2,1-4H3.
What are the key properties of N-ethyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
N-ethyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide is sourced from PubChem (CID 122172117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).