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

C17H21N3O2 — CID 136763941

IUPAC7-[(3-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOc1cccc(CN2CCc3nc(C)[nH]c(=O)c3CC2)c1
InChIInChI=1S/C17H21N3O2/c1-12-18-16-7-9-20(8-6-15(16)17(21)19-12)11-13-4-3-5-14(10-13)22-2/h3-5,10H,6-9,11H2,1-2H3,(H,18,19,21)
InChIKeyDCGZQPXKPOXLBG-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.69
Rot. Bonds3

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

7-[(3-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136763941) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 7-[(3-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(3-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136763941
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name7-[(3-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOc1cccc(CN2CCc3nc(C)[nH]c(=O)c3CC2)c1
InChIInChI=1S/C17H21N3O2/c1-12-18-16-7-9-20(8-6-15(16)17(21)19-12)11-13-4-3-5-14(10-13)22-2/h3-5,10H,6-9,11H2,1-2H3,(H,18,19,21)
InChIKeyDCGZQPXKPOXLBG-UHFFFAOYSA-N
XLogP1.69
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136763211
2-tert-butyl-7-[(3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865825
6-(2-hydroxypropyl)-2-[(3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135540683
7-[3-(4-methoxyphenyl)prop-2-enyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 171134624
6-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918007
2-[[6-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 135914952
2-methyl-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135867243
2-methyl-7-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136763937
2-[(3-methoxyphenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135951971
6-[(3,4-dichlorophenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135674510
7-[(3-benzylimidazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136663596
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492

Frequently Asked Questions

What is the IUPAC name of 7-[(3-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[(3-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136763941) is 7-[(3-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[(3-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[(3-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is COc1cccc(CN2CCc3nc(C)[nH]c(=O)c3CC2)c1.
What is the InChIKey of 7-[(3-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is DCGZQPXKPOXLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-18-16-7-9-20(8-6-15(16)17(21)19-12)11-13-4-3-5-14(10-13)22-2/h3-5,10H,6-9,11H2,1-2H3,(H,18,19,21).
What are the key properties of 7-[(3-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[(3-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 299.37 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136763941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).