[2-fluoro-6-(triazol-2-yl)phenyl]-[4-(4-hydroxy-6-methoxy-1,4-dihydroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]methanone

C24H26FN7O3 — CID 126500279

IUPAC[2-fluoro-6-(triazol-2-yl)phenyl]-[4-(4-hydroxy-6-methoxy-1,4-dihydroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc2c(c1)C(O)N=C(N1CCC(C)N(C(=O)c3c(F)cccc3-n3nccn3)CC1)N2
InChIInChI=1S/C24H26FN7O3/c1-15-8-11-30(24-28-19-7-6-16(35-2)14-17(19)22(33)29-24)12-13-31(15)23(34)21-18(25)4-3-5-20(21)32-26-9-10-27-32/h3-7,9-10,14-15,22,33H,8,11-13H2,1-2H3,(H,28,29)
InChIKeyBMDRWRWICUNOFS-UHFFFAOYSA-N
MW479.52 g/mol
LogP2.42
Rot. Bonds3

About [2-fluoro-6-(triazol-2-yl)phenyl]-[4-(4-hydroxy-6-methoxy-1,4-dihydroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]methanone

[2-fluoro-6-(triazol-2-yl)phenyl]-[4-(4-hydroxy-6-methoxy-1,4-dihydroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]methanone (PubChem CID 126500279) has the molecular formula C24H26FN7O3 and a molecular weight of 479.52 g/mol. Its IUPAC name is [2-fluoro-6-(triazol-2-yl)phenyl]-[4-(4-hydroxy-6-methoxy-1,4-dihydroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-6-(triazol-2-yl)phenyl]-[4-(4-hydroxy-6-methoxy-1,4-dihydroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]methanone
PubChem CID126500279
Molecular FormulaC24H26FN7O3
Molecular Weight479.52 g/mol
Exact Mass479.21
IUPAC Name[2-fluoro-6-(triazol-2-yl)phenyl]-[4-(4-hydroxy-6-methoxy-1,4-dihydroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc2c(c1)C(O)N=C(N1CCC(C)N(C(=O)c3c(F)cccc3-n3nccn3)CC1)N2
InChIInChI=1S/C24H26FN7O3/c1-15-8-11-30(24-28-19-7-6-16(35-2)14-17(19)22(33)29-24)12-13-31(15)23(34)21-18(25)4-3-5-20(21)32-26-9-10-27-32/h3-7,9-10,14-15,22,33H,8,11-13H2,1-2H3,(H,28,29)
InChIKeyBMDRWRWICUNOFS-UHFFFAOYSA-N
XLogP2.42
TPSA108.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[2-fluoro-6-(triazol-2-yl)phenyl]-[(1R,2S,5R)-2-(6-methoxy-1H-benzimidazol-2-yl)-7-methylidene-3-azabicyclo[3.2.0]heptan-3-yl]methanone
CID 170441892
2-[4-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one
CID 145233993
[(3aS,6aS)-1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
CID 165124177
[7-methyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121364726
[2-fluoro-6-(triazol-2-yl)phenyl]-[3-(4,5,6-trimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone
CID 75952601
(7-methyl-4-quinolin-2-yl-1,4-diazepan-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 24815216
(2-fluoro-4-methoxyphenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 103709651
[(2S,3R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-2-methylpiperidin-3-yl] N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidate
CID 134503338
(2,6-difluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 896999
5-methyl-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one
CID 137137554
[2-(4,6-dimethyl(213C,1,3-15N2)pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
CID 130416230
(4R)-N-(2,5-dimethoxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 26182161

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-(triazol-2-yl)phenyl]-[4-(4-hydroxy-6-methoxy-1,4-dihydroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of [2-fluoro-6-(triazol-2-yl)phenyl]-[4-(4-hydroxy-6-methoxy-1,4-dihydroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]methanone (CID 126500279) is [2-fluoro-6-(triazol-2-yl)phenyl]-[4-(4-hydroxy-6-methoxy-1,4-dihydroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [2-fluoro-6-(triazol-2-yl)phenyl]-[4-(4-hydroxy-6-methoxy-1,4-dihydroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [2-fluoro-6-(triazol-2-yl)phenyl]-[4-(4-hydroxy-6-methoxy-1,4-dihydroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]methanone is COc1ccc2c(c1)C(O)N=C(N1CCC(C)N(C(=O)c3c(F)cccc3-n3nccn3)CC1)N2.
What is the InChIKey of [2-fluoro-6-(triazol-2-yl)phenyl]-[4-(4-hydroxy-6-methoxy-1,4-dihydroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]methanone?
The InChIKey is BMDRWRWICUNOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O3/c1-15-8-11-30(24-28-19-7-6-16(35-2)14-17(19)22(33)29-24)12-13-31(15)23(34)21-18(25)4-3-5-20(21)32-26-9-10-27-32/h3-7,9-10,14-15,22,33H,8,11-13H2,1-2H3,(H,28,29).
What are the key properties of [2-fluoro-6-(triazol-2-yl)phenyl]-[4-(4-hydroxy-6-methoxy-1,4-dihydroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]methanone?
[2-fluoro-6-(triazol-2-yl)phenyl]-[4-(4-hydroxy-6-methoxy-1,4-dihydroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]methanone has a molecular weight of 479.52 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-(triazol-2-yl)phenyl]-[4-(4-hydroxy-6-methoxy-1,4-dihydroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 126500279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).