7-[(3R)-1,1-dioxothiolane-3-carbonyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

C15H21N3O4S — CID 125158035

IUPAC7-[(3R)-1,1-dioxothiolane-3-carbonyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)[C@H]1CCS(=O)(=O)C1)CC2
InChIInChI=1S/C15H21N3O4S/c1-10-16-13-4-7-18(6-3-12(13)15(20)17(10)2)14(19)11-5-8-23(21,22)9-11/h11H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyQUXWUALTSIVXOJ-NSHDSACASA-N
MW339.42 g/mol
LogP-0.55
Rot. Bonds1

About 7-[(3R)-1,1-dioxothiolane-3-carbonyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

7-[(3R)-1,1-dioxothiolane-3-carbonyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (PubChem CID 125158035) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is 7-[(3R)-1,1-dioxothiolane-3-carbonyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(3R)-1,1-dioxothiolane-3-carbonyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
PubChem CID125158035
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name7-[(3R)-1,1-dioxothiolane-3-carbonyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)[C@H]1CCS(=O)(=O)C1)CC2
InChIInChI=1S/C15H21N3O4S/c1-10-16-13-4-7-18(6-3-12(13)15(20)17(10)2)14(19)11-5-8-23(21,22)9-11/h11H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyQUXWUALTSIVXOJ-NSHDSACASA-N
XLogP-0.55
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[(3R)-1,1-dioxothiolane-3-carbonyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one with MolForge

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Launch Full Analysis

Related Compounds

7-(2,2-dimethyloxane-4-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 50969708
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
aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300
2,3-dimethyl-7-(2-pyrrol-1-ylacetyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 50961525
1-[4-(1,1-dioxothiane-4-carbonyl)piperazin-1-yl]ethanone
CID 110850378
N-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-4-methylbenzamide
CID 50975347
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
[(3R)-1,1-dioxothiolan-3-yl]-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 126428924
[(3S)-1,1-dioxothiolan-3-yl]-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 94168144
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
(3-cyclopropyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 126443103
(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 110221397

Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-1,1-dioxothiolane-3-carbonyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[(3R)-1,1-dioxothiolane-3-carbonyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (CID 125158035) is 7-[(3R)-1,1-dioxothiolane-3-carbonyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[(3R)-1,1-dioxothiolane-3-carbonyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[(3R)-1,1-dioxothiolane-3-carbonyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is Cc1nc2c(c(=O)n1C)CCN(C(=O)[C@H]1CCS(=O)(=O)C1)CC2.
What is the InChIKey of 7-[(3R)-1,1-dioxothiolane-3-carbonyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is QUXWUALTSIVXOJ-NSHDSACASA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-10-16-13-4-7-18(6-3-12(13)15(20)17(10)2)14(19)11-5-8-23(21,22)9-11/h11H,3-9H2,1-2H3/t11-/m0/s1.
What are the key properties of 7-[(3R)-1,1-dioxothiolane-3-carbonyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
7-[(3R)-1,1-dioxothiolane-3-carbonyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 339.42 g/mol, XLogP of -0.55, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-1,1-dioxothiolane-3-carbonyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 125158035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).