7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

C18H22FN3O3 — CID 50971641

IUPAC7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCOc1cc(CN2CCc3nc(C)n(C)c(=O)c3CC2)cc(F)c1O
InChIInChI=1S/C18H22FN3O3/c1-11-20-15-5-7-22(6-4-13(15)18(24)21(11)2)10-12-8-14(19)17(23)16(9-12)25-3/h8-9,23H,4-7,10H2,1-3H3
InChIKeyOOMUUMPEEZVBCR-UHFFFAOYSA-N
MW347.39 g/mol
LogP1.54
Rot. Bonds3

About 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (PubChem CID 50971641) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
PubChem CID50971641
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCOc1cc(CN2CCc3nc(C)n(C)c(=O)c3CC2)cc(F)c1O
InChIInChI=1S/C18H22FN3O3/c1-11-20-15-5-7-22(6-4-13(15)18(24)21(11)2)10-12-8-14(19)17(23)16(9-12)25-3/h8-9,23H,4-7,10H2,1-3H3
InChIKeyOOMUUMPEEZVBCR-UHFFFAOYSA-N
XLogP1.54
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one with MolForge

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Related Compounds

2-(3-ethoxy-4-hydroxyphenyl)-7,8,9,10-tetrahydropyrimido[1,2-a]azepin-4(6H)-one
CID 5220495
N-[(3,4-dimethoxyphenyl)methyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methylpropanamide
CID 135977033
7-[(3,4-Dimethoxyphenyl)methyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665466
3-benzhydryl-6-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 59314805
2-(3,4-dimethoxyphenyl)-7-fluoro-4H-pyrido[1,2-a]pyrimidin-4-one
CID 89741233
6-(3,4-Dimethoxyphenyl)-5-ethyl-2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]pyrimidin-4-one
CID 136054329
2-[3-(Difluoromethoxy)-4-hydroxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one
CID 142511163
2-[3-(Difluoromethoxy)-4-methoxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one
CID 142511219
(z)-4-[4-(4-Hydroxy-3-methoxybenzylidene)-5-oxo-2-phenyl-4,5-dihydro-1h-imidazol-1-yl]butanoic acid
CID 175684521
2-[[[4-(Difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8364737
2-[[[4-(Difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 8558750
2-[[[3-(Difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 55627968

Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (CID 50971641) is 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is COc1cc(CN2CCc3nc(C)n(C)c(=O)c3CC2)cc(F)c1O.
What is the InChIKey of 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is OOMUUMPEEZVBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-11-20-15-5-7-22(6-4-13(15)18(24)21(11)2)10-12-8-14(19)17(23)16(9-12)25-3/h8-9,23H,4-7,10H2,1-3H3.
What are the key properties of 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 347.39 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 50971641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).