(6R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide

C22H23FN4O4 — CID 125127272

IUPAC(6R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nnn3c2CO[C@H](c2ccc(F)cc2)C3)cc1OC
InChIInChI=1S/C22H23FN4O4/c1-29-18-8-3-14(11-19(18)30-2)9-10-24-22(28)21-17-13-31-20(12-27(17)26-25-21)15-4-6-16(23)7-5-15/h3-8,11,20H,9-10,12-13H2,1-2H3,(H,24,28)/t20-/m0/s1
InChIKeyLXJJEXMHYUGQJJ-FQEVSTJZSA-N
MW426.45 g/mol
LogP2.68
Rot. Bonds7

About (6R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide

(6R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide (PubChem CID 125127272) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is (6R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide.

Molecular Properties

Compound Name(6R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
PubChem CID125127272
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC Name(6R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nnn3c2CO[C@H](c2ccc(F)cc2)C3)cc1OC
InChIInChI=1S/C22H23FN4O4/c1-29-18-8-3-14(11-19(18)30-2)9-10-24-22(28)21-17-13-31-20(12-27(17)26-25-21)15-4-6-16(23)7-5-15/h3-8,11,20H,9-10,12-13H2,1-2H3,(H,24,28)/t20-/m0/s1
InChIKeyLXJJEXMHYUGQJJ-FQEVSTJZSA-N
XLogP2.68
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-fluorophenyl)-N-(2-pyridin-2-ylethyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91893771
6-(4-fluorophenyl)-N-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91893742
(6R)-N-[(3-fluorophenyl)methyl]-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125126077
N-(4-bromo-2-methylphenyl)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91890807
(6R)-6-(4-fluorophenyl)-N-(3-propan-2-ylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125128116
(6S)-N-(2-fluoro-4-methylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125126536
6-(4-fluorophenyl)-N-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 91894491
2-(3,4-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 7336900
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 19514458
(2-methoxyphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
CID 87053571
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoroanilino)pyridine-4-carboxamide
CID 109173792
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915321

Frequently Asked Questions

What is the IUPAC name of (6R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
The IUPAC name of (6R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide (CID 125127272) is (6R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide.
What is the SMILES notation for (6R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
The canonical SMILES for (6R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide is COc1ccc(CCNC(=O)c2nnn3c2CO[C@H](c2ccc(F)cc2)C3)cc1OC.
What is the InChIKey of (6R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
The InChIKey is LXJJEXMHYUGQJJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23FN4O4/c1-29-18-8-3-14(11-19(18)30-2)9-10-24-22(28)21-17-13-31-20(12-27(17)26-25-21)15-4-6-16(23)7-5-15/h3-8,11,20H,9-10,12-13H2,1-2H3,(H,24,28)/t20-/m0/s1.
What are the key properties of (6R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
(6R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide is sourced from PubChem (CID 125127272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).