N-[(E)-benzylideneamino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carboxamide

C17H18N4O2 — CID 162786908

IUPACN-[(E)-benzylideneamino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carboxamide
SMILESO=C(N/N=C/c1ccccc1)c1cnc2n(c1=O)CCCCC2
InChIInChI=1S/C17H18N4O2/c22-16(20-19-11-13-7-3-1-4-8-13)14-12-18-15-9-5-2-6-10-21(15)17(14)23/h1,3-4,7-8,11-12H,2,5-6,9-10H2,(H,20,22)/b19-11+
InChIKeyQXMAHFSQMZJZDJ-YBFXNURJSA-N
MW310.36 g/mol
LogP1.73
Rot. Bonds3

About N-[(E)-benzylideneamino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carboxamide

N-[(E)-benzylideneamino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carboxamide (PubChem CID 162786908) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carboxamide
PubChem CID162786908
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC NameN-[(E)-benzylideneamino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carboxamide
SMILESO=C(N/N=C/c1ccccc1)c1cnc2n(c1=O)CCCCC2
InChIInChI=1S/C17H18N4O2/c22-16(20-19-11-13-7-3-1-4-8-13)14-12-18-15-9-5-2-6-10-21(15)17(14)23/h1,3-4,7-8,11-12H,2,5-6,9-10H2,(H,20,22)/b19-11+
InChIKeyQXMAHFSQMZJZDJ-YBFXNURJSA-N
XLogP1.73
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-benzylideneamino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carboxamide with MolForge

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Related Compounds

ethyl 4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
CID 591709
6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxylic acid;hydrochloride
CID 126796932
N-[(E)-benzylideneamino]-4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]benzamide
CID 155545896
N-[(E)-benzylideneamino]-2-(hydroxymethyl)benzamide
CID 138392331
3-hydroxy-N-[(4-piperidin-1-ylphenyl)methylideneamino]naphthalene-2-carboxamide
CID 4045679
4-phenyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1H-imidazole-5-carboxamide
CID 56747355
N-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-ylamino)ethyl]benzamide
CID 56753801
5-oxo-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 96548697
N-(benzylideneamino)-1H-imidazole-5-carboxamide
CID 1497211
3-[(E)-1,2-diphenylethenyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 20724867
N-(benzylideneamino)-2-(3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 4092454
N-(benzylideneamino)-4-[4-[(benzylideneamino)carbamoyl]phenyl]sulfonylbenzamide
CID 4301325

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carboxamide?
The IUPAC name of N-[(E)-benzylideneamino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carboxamide (CID 162786908) is N-[(E)-benzylideneamino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carboxamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carboxamide?
The canonical SMILES for N-[(E)-benzylideneamino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carboxamide is O=C(N/N=C/c1ccccc1)c1cnc2n(c1=O)CCCCC2.
What is the InChIKey of N-[(E)-benzylideneamino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carboxamide?
The InChIKey is QXMAHFSQMZJZDJ-YBFXNURJSA-N. The full InChI is InChI=1S/C17H18N4O2/c22-16(20-19-11-13-7-3-1-4-8-13)14-12-18-15-9-5-2-6-10-21(15)17(14)23/h1,3-4,7-8,11-12H,2,5-6,9-10H2,(H,20,22)/b19-11+.
What are the key properties of N-[(E)-benzylideneamino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carboxamide?
N-[(E)-benzylideneamino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carboxamide has a molecular weight of 310.36 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 162786908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).