6-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C19H18N4O3 — CID 134810785

IUPAC6-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCc1noc(C)c1-c1ncc2c(n1)OCCN(Cc1ccccc1)C2=O
InChIInChI=1S/C19H18N4O3/c1-12-16(13(2)26-22-12)17-20-10-15-18(21-17)25-9-8-23(19(15)24)11-14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3
InChIKeyRIINZCWBWTVXPQ-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.78
Rot. Bonds3

About 6-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

6-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 134810785) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 6-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name6-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID134810785
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name6-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCc1noc(C)c1-c1ncc2c(n1)OCCN(Cc1ccccc1)C2=O
InChIInChI=1S/C19H18N4O3/c1-12-16(13(2)26-22-12)17-20-10-15-18(21-17)25-9-8-23(19(15)24)11-14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3
InChIKeyRIINZCWBWTVXPQ-UHFFFAOYSA-N
XLogP2.78
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-benzyl-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134807681
6-(cyclopropylmethyl)-2-phenyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 170995051
6-[(2,4-difluorophenyl)methyl]-2-(2,3-dimethoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134810619
4-benzyl-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one
CID 71183341
1-benzyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoxalin-2-one
CID 87057244
4-[[6-(methylamino)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526844
1-[(2R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 125011304
1-benzyl-3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2-one
CID 90234436
4-[(6-amino-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526015
4-(3-benzyl-1,2-dihydroimidazol-5-yl)-3,5-dimethyl-1,2-oxazole
CID 172723612
4-(1-benzylpyrrolidin-2-yl)-3,5-dimethyl-1,2-oxazole
CID 53009622
2-amino-6-benzyl-4-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one
CID 23594877

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 6-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 134810785) is 6-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 6-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 6-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is Cc1noc(C)c1-c1ncc2c(n1)OCCN(Cc1ccccc1)C2=O.
What is the InChIKey of 6-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is RIINZCWBWTVXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-12-16(13(2)26-22-12)17-20-10-15-18(21-17)25-9-8-23(19(15)24)11-14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3.
What are the key properties of 6-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
6-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 350.38 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 134810785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).