7-(bicyclo[4.1.0]heptane-7-carbonyl)-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C17H23N3O2 — CID 136816185

IUPAC7-(bicyclo[4.1.0]heptane-7-carbonyl)-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCN(C(=O)C1C3CCCCC31)CC2
InChIInChI=1S/C17H23N3O2/c1-10-18-14-7-9-20(8-6-13(14)16(21)19-10)17(22)15-11-4-2-3-5-12(11)15/h11-12,15H,2-9H2,1H3,(H,18,19,21)
InChIKeyUIORQIOGVQUVPR-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.44
Rot. Bonds1

About 7-(bicyclo[4.1.0]heptane-7-carbonyl)-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-(bicyclo[4.1.0]heptane-7-carbonyl)-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136816185) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 7-(bicyclo[4.1.0]heptane-7-carbonyl)-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-(bicyclo[4.1.0]heptane-7-carbonyl)-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136816185
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name7-(bicyclo[4.1.0]heptane-7-carbonyl)-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCN(C(=O)C1C3CCCCC31)CC2
InChIInChI=1S/C17H23N3O2/c1-10-18-14-7-9-20(8-6-13(14)16(21)19-10)17(22)15-11-4-2-3-5-12(11)15/h11-12,15H,2-9H2,1H3,(H,18,19,21)
InChIKeyUIORQIOGVQUVPR-UHFFFAOYSA-N
XLogP1.44
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 137065795
(3aR,7aR)-2-[3-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 136828970
2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975246
2-[(2S)-1-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137158747
2-(dimethylamino)-7-[(2S)-1-ethylpiperidine-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 137124830
7-[3-(dimethylamino)benzoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136967939
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
2-methyl-7-[5-(methylsulfanylmethyl)furan-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136607703
7-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136948029
2-methyl-7-phosphanyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137223582
(6S)-2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-quinazoline-6-carboxylic acid
CID 136882941

Frequently Asked Questions

What is the IUPAC name of 7-(bicyclo[4.1.0]heptane-7-carbonyl)-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-(bicyclo[4.1.0]heptane-7-carbonyl)-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136816185) is 7-(bicyclo[4.1.0]heptane-7-carbonyl)-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-(bicyclo[4.1.0]heptane-7-carbonyl)-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-(bicyclo[4.1.0]heptane-7-carbonyl)-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is Cc1nc2c(c(=O)[nH]1)CCN(C(=O)C1C3CCCCC31)CC2.
What is the InChIKey of 7-(bicyclo[4.1.0]heptane-7-carbonyl)-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is UIORQIOGVQUVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-10-18-14-7-9-20(8-6-13(14)16(21)19-10)17(22)15-11-4-2-3-5-12(11)15/h11-12,15H,2-9H2,1H3,(H,18,19,21).
What are the key properties of 7-(bicyclo[4.1.0]heptane-7-carbonyl)-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-(bicyclo[4.1.0]heptane-7-carbonyl)-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 301.39 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bicyclo[4.1.0]heptane-7-carbonyl)-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136816185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).