7-[3-(dimethylamino)benzoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C18H22N4O2 — CID 136967939

IUPAC7-[3-(dimethylamino)benzoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCN(C(=O)c1cccc(N(C)C)c1)CC2
InChIInChI=1S/C18H22N4O2/c1-12-19-16-8-10-22(9-7-15(16)17(23)20-12)18(24)13-5-4-6-14(11-13)21(2)3/h4-6,11H,7-10H2,1-3H3,(H,19,20,23)
InChIKeyBVCGRCGXJQBXIG-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.39
Rot. Bonds2

About 7-[3-(dimethylamino)benzoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-[3-(dimethylamino)benzoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136967939) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 7-[3-(dimethylamino)benzoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[3-(dimethylamino)benzoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136967939
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name7-[3-(dimethylamino)benzoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCN(C(=O)c1cccc(N(C)C)c1)CC2
InChIInChI=1S/C18H22N4O2/c1-12-19-16-8-10-22(9-7-15(16)17(23)20-12)18(24)13-5-4-6-14(11-13)21(2)3/h4-6,11H,7-10H2,1-3H3,(H,19,20,23)
InChIKeyBVCGRCGXJQBXIG-UHFFFAOYSA-N
XLogP1.39
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[3-(dimethylamino)benzoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one with MolForge

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Related Compounds

azepan-1-yl-[3-(dimethylamino)phenyl]methanone
CID 23857554
2-methyl-7-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136763918
6-(3,5-difluorobenzoyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137058255
4-[3-(dimethylamino)benzoyl]piperazine-2,6-dione
CID 66085493
2-methyl-7-[5-(methylsulfanylmethyl)furan-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136607703
6-(4-ethylbenzoyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135593730
[3-(dimethylamino)phenyl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 146042703
[3-(dimethylamino)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 2598413
2-methyl-7-[4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 172665474
2-methyl-7-[4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 172660337
2-methyl-7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136763211
[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 110365155

Frequently Asked Questions

What is the IUPAC name of 7-[3-(dimethylamino)benzoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[3-(dimethylamino)benzoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136967939) is 7-[3-(dimethylamino)benzoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[3-(dimethylamino)benzoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[3-(dimethylamino)benzoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is Cc1nc2c(c(=O)[nH]1)CCN(C(=O)c1cccc(N(C)C)c1)CC2.
What is the InChIKey of 7-[3-(dimethylamino)benzoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is BVCGRCGXJQBXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12-19-16-8-10-22(9-7-15(16)17(23)20-12)18(24)13-5-4-6-14(11-13)21(2)3/h4-6,11H,7-10H2,1-3H3,(H,19,20,23).
What are the key properties of 7-[3-(dimethylamino)benzoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[3-(dimethylamino)benzoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 326.40 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(dimethylamino)benzoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136967939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).