2-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C16H17N3O4 — CID 134810640

IUPAC2-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCOc1ccc(-c2ncc3c(n2)OCCN(C)C3=O)cc1OC
InChIInChI=1S/C16H17N3O4/c1-19-6-7-23-15-11(16(19)20)9-17-14(18-15)10-4-5-12(21-2)13(8-10)22-3/h4-5,8-9H,6-7H2,1-3H3
InChIKeyRQEGUCCDYMRLHI-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.63
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

2-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 134810640) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID134810640
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name2-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCOc1ccc(-c2ncc3c(n2)OCCN(C)C3=O)cc1OC
InChIInChI=1S/C16H17N3O4/c1-19-6-7-23-15-11(16(19)20)9-17-14(18-15)10-4-5-12(21-2)13(8-10)22-3/h4-5,8-9H,6-7H2,1-3H3
InChIKeyRQEGUCCDYMRLHI-UHFFFAOYSA-N
XLogP1.63
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(2,4-difluorophenyl)methyl]-2-(2,3-dimethoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134810619
8-bromo-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 175489146
2-(3,4-dimethoxyphenyl)-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
CID 53214897
6-benzyl-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134807681
2-(3,4-dimethoxyphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 53214933
2-(3,4-dimethoxyphenyl)pyrimidin-5-amine
CID 43142283
8-[5-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 146274878
5-(1-chloroethyl)-2-(3,4-dimethoxyphenyl)-4-methylpyrimidine
CID 62771213
(1S)-1-[2-(3,4-dimethoxyphenyl)-4-methylpyrimidin-5-yl]ethanol
CID 103431547
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 17423413
1,4,8,11-tetrakis(3,4-dimethoxyphenyl)quinoxalino[2,3-b]phenazine-6,13-dione
CID 170781812
4-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-amine
CID 63867126

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 134810640) is 2-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is COc1ccc(-c2ncc3c(n2)OCCN(C)C3=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is RQEGUCCDYMRLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-19-6-7-23-15-11(16(19)20)9-17-14(18-15)10-4-5-12(21-2)13(8-10)22-3/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
2-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 315.33 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 134810640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).