5-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-1,2-oxazol-3-one

C16H20N4O4 — CID 50951762

IUPAC5-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-1,2-oxazol-3-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)CCc1cc(=O)[nH]o1)CC2
InChIInChI=1S/C16H20N4O4/c1-10-17-13-6-8-20(7-5-12(13)16(23)19(10)2)15(22)4-3-11-9-14(21)18-24-11/h9H,3-8H2,1-2H3,(H,18,21)
InChIKeyLSLXUWUYZGEWIT-UHFFFAOYSA-N
MW332.36 g/mol
LogP-0.07
Rot. Bonds3

About 5-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-1,2-oxazol-3-one

5-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-1,2-oxazol-3-one (PubChem CID 50951762) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 5-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-1,2-oxazol-3-one
PubChem CID50951762
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name5-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-1,2-oxazol-3-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)CCc1cc(=O)[nH]o1)CC2
InChIInChI=1S/C16H20N4O4/c1-10-17-13-6-8-20(7-5-12(13)16(23)19(10)2)15(22)4-3-11-9-14(21)18-24-11/h9H,3-8H2,1-2H3,(H,18,21)
InChIKeyLSLXUWUYZGEWIT-UHFFFAOYSA-N
XLogP-0.07
TPSA101.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-1,2-oxazol-3-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

2,3-dimethyl-7-(2-pyrrol-1-ylacetyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 50961525
N-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-4-methylbenzamide
CID 50975347
2,3-dimethyl-7-[(4R)-2-oxo-1-oxaspiro[4.4]nonane-4-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 125175392
7-[2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 50967554
5-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2-oxazol-3-one
CID 70705404
7-(2,2-dimethyloxane-4-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 50969708
7-[(3R)-1,1-dioxothiolane-3-carbonyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 125158035
7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 50954928
methyl 5-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50975488
5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one
CID 118792873
7-[(E)-hex-2-enyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 50978557
5-[3-[2-[2-(dimethylamino)-1-hydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]-1,2-oxazol-3-one
CID 91779226

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-1,2-oxazol-3-one?
The IUPAC name of 5-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-1,2-oxazol-3-one (CID 50951762) is 5-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-1,2-oxazol-3-one is Cc1nc2c(c(=O)n1C)CCN(C(=O)CCc1cc(=O)[nH]o1)CC2.
What is the InChIKey of 5-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-1,2-oxazol-3-one?
The InChIKey is LSLXUWUYZGEWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-10-17-13-6-8-20(7-5-12(13)16(23)19(10)2)15(22)4-3-11-9-14(21)18-24-11/h9H,3-8H2,1-2H3,(H,18,21).
What are the key properties of 5-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-1,2-oxazol-3-one?
5-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-1,2-oxazol-3-one has a molecular weight of 332.36 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-1,2-oxazol-3-one is sourced from PubChem (CID 50951762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).