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

C19H25N3O4 — CID 125175392

IUPAC2,3-dimethyl-7-[(4R)-2-oxo-1-oxaspiro[4.4]nonane-4-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)[C@@H]1CC(=O)OC13CCCC3)CC2
InChIInChI=1S/C19H25N3O4/c1-12-20-15-6-10-22(9-5-13(15)17(24)21(12)2)18(25)14-11-16(23)26-19(14)7-3-4-8-19/h14H,3-11H2,1-2H3/t14-/m0/s1
InChIKeyIUQPCSYBUDGDNF-AWEZNQCLSA-N
MW359.43 g/mol
LogP0.89
Rot. Bonds1

About 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

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 (PubChem CID 125175392) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,3-dimethyl-7-[(4R)-2-oxo-1-oxaspiro[4.4]nonane-4-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
PubChem CID125175392
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name2,3-dimethyl-7-[(4R)-2-oxo-1-oxaspiro[4.4]nonane-4-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)[C@@H]1CC(=O)OC13CCCC3)CC2
InChIInChI=1S/C19H25N3O4/c1-12-20-15-6-10-22(9-5-13(15)17(24)21(12)2)18(25)14-11-16(23)26-19(14)7-3-4-8-19/h14H,3-11H2,1-2H3/t14-/m0/s1
InChIKeyIUQPCSYBUDGDNF-AWEZNQCLSA-N
XLogP0.89
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
4-(4-ethylsulfonylpiperazine-1-carbonyl)-1-oxaspiro[4.4]nonan-2-one
CID 131933192
4-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-1-oxaspiro[4.4]nonan-2-one
CID 169413605
4-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene-9-carbonyl)-1-oxaspiro[4.4]nonan-2-one
CID 135100856
4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-1-oxaspiro[4.4]nonan-2-one
CID 131941781
4-[4-(1-hydroxycyclopropyl)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
CID 138380754
4-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one
CID 74249533
(4S)-4-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-oxaspiro[4.4]nonan-2-one
CID 125176576
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
4-(4-pyrazin-2-ylpiperazine-1-carbonyl)-1-oxaspiro[4.4]nonan-2-one
CID 131892835
4-(2-piperidin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)-1-oxaspiro[4.5]decan-2-one
CID 110241772

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2c(c(=O)n1C)CCN(C(=O)[C@@H]1CC(=O)OC13CCCC3)CC2.
What is the InChIKey of 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?
The InChIKey is IUQPCSYBUDGDNF-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-12-20-15-6-10-22(9-5-13(15)17(24)21(12)2)18(25)14-11-16(23)26-19(14)7-3-4-8-19/h14H,3-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 359.43 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 125175392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).