2-(imidazol-1-ylmethyl)-9-(5-methylfuran-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one

C18H19N5O3 — CID 97467721

IUPAC2-(imidazol-1-ylmethyl)-9-(5-methylfuran-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESCc1ccc(C(=O)N2CCCn3c(nc(Cn4ccnc4)cc3=O)C2)o1
InChIInChI=1S/C18H19N5O3/c1-13-3-4-15(26-13)18(25)22-6-2-7-23-16(11-22)20-14(9-17(23)24)10-21-8-5-19-12-21/h3-5,8-9,12H,2,6-7,10-11H2,1H3
InChIKeyIVHAKKJSKOECHC-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.44
Rot. Bonds3

About 2-(imidazol-1-ylmethyl)-9-(5-methylfuran-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one

2-(imidazol-1-ylmethyl)-9-(5-methylfuran-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (PubChem CID 97467721) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-(imidazol-1-ylmethyl)-9-(5-methylfuran-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name2-(imidazol-1-ylmethyl)-9-(5-methylfuran-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
PubChem CID97467721
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name2-(imidazol-1-ylmethyl)-9-(5-methylfuran-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESCc1ccc(C(=O)N2CCCn3c(nc(Cn4ccnc4)cc3=O)C2)o1
InChIInChI=1S/C18H19N5O3/c1-13-3-4-15(26-13)18(25)22-6-2-7-23-16(11-22)20-14(9-17(23)24)10-21-8-5-19-12-21/h3-5,8-9,12H,2,6-7,10-11H2,1H3
InChIKeyIVHAKKJSKOECHC-UHFFFAOYSA-N
XLogP1.44
TPSA86.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(imidazol-1-ylmethyl)-9-(5-methylfuran-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopentyl-2-(imidazol-1-ylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid
CID 155846848
(5-methylfuran-2-yl)-[2-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone
CID 97467377
1-[10-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
CID 133068622
1-(5-methylfuran-2-carbonyl)pyrrolidin-3-one
CID 130884488
4-[1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628749
[4-(imidazol-1-ylmethyl)phenyl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 94022564
7-ethyl-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 86879035
(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)-(5-methylfuran-2-yl)methanone
CID 123781224
[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone
CID 70761131
(5-methylfuran-2-yl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methanone
CID 56810132
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone
CID 70741965
[5-(imidazol-1-ylmethyl)furan-2-yl]-[4-(thian-4-yl)piperazin-1-yl]methanone
CID 118761331

Frequently Asked Questions

What is the IUPAC name of 2-(imidazol-1-ylmethyl)-9-(5-methylfuran-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The IUPAC name of 2-(imidazol-1-ylmethyl)-9-(5-methylfuran-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (CID 97467721) is 2-(imidazol-1-ylmethyl)-9-(5-methylfuran-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.
What is the SMILES notation for 2-(imidazol-1-ylmethyl)-9-(5-methylfuran-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The canonical SMILES for 2-(imidazol-1-ylmethyl)-9-(5-methylfuran-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is Cc1ccc(C(=O)N2CCCn3c(nc(Cn4ccnc4)cc3=O)C2)o1.
What is the InChIKey of 2-(imidazol-1-ylmethyl)-9-(5-methylfuran-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The InChIKey is IVHAKKJSKOECHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-13-3-4-15(26-13)18(25)22-6-2-7-23-16(11-22)20-14(9-17(23)24)10-21-8-5-19-12-21/h3-5,8-9,12H,2,6-7,10-11H2,1H3.
What are the key properties of 2-(imidazol-1-ylmethyl)-9-(5-methylfuran-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
2-(imidazol-1-ylmethyl)-9-(5-methylfuran-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one has a molecular weight of 353.38 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(imidazol-1-ylmethyl)-9-(5-methylfuran-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is sourced from PubChem (CID 97467721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).