(5S,7S)-N-(2-methoxydibenzofuran-3-yl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide

C26H26N4O3 — CID 98267217

IUPAC(5S,7S)-N-(2-methoxydibenzofuran-3-yl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESCOc1cc2c(cc1NC(=O)C13C[C@@H]4C[C@@H](C1)CC(n1cncn1)(C4)C3)oc1ccccc12
InChIInChI=1S/C26H26N4O3/c1-32-23-7-19-18-4-2-3-5-21(18)33-22(19)8-20(23)29-24(31)25-9-16-6-17(10-25)12-26(11-16,13-25)30-15-27-14-28-30/h2-5,7-8,14-17H,6,9-13H2,1H3,(H,29,31)/t16-,17-,25?,26?/m0/s1
InChIKeyHSHMIFYXZMMBDE-ZKDOXIPUSA-N
MW442.52 g/mol
LogP5.12
Rot. Bonds4

About (5S,7S)-N-(2-methoxydibenzofuran-3-yl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide

(5S,7S)-N-(2-methoxydibenzofuran-3-yl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide (PubChem CID 98267217) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is (5S,7S)-N-(2-methoxydibenzofuran-3-yl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7S)-N-(2-methoxydibenzofuran-3-yl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
PubChem CID98267217
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name(5S,7S)-N-(2-methoxydibenzofuran-3-yl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESCOc1cc2c(cc1NC(=O)C13C[C@@H]4C[C@@H](C1)CC(n1cncn1)(C4)C3)oc1ccccc12
InChIInChI=1S/C26H26N4O3/c1-32-23-7-19-18-4-2-3-5-21(18)33-22(19)8-20(23)29-24(31)25-9-16-6-17(10-25)12-26(11-16,13-25)30-15-27-14-28-30/h2-5,7-8,14-17H,6,9-13H2,1H3,(H,29,31)/t16-,17-,25?,26?/m0/s1
InChIKeyHSHMIFYXZMMBDE-ZKDOXIPUSA-N
XLogP5.12
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5S,7R)-N-(2-methoxyphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19577774
(5S,7R)-3-chloro-N-(2-methoxydibenzofuran-3-yl)adamantane-1-carboxamide
CID 7962448
N-(2-ethylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19579722
(5S,7S)-N-[2-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98311026
methyl 3-[[(5S,7R)-3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
CID 1017842
(1S)-2,2-dichloro-N-(2-methoxydibenzofuran-3-yl)-1-methylcyclopropane-1-carboxamide
CID 2225841
(5S,7S)-N-(3-acetylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98123993
[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (5R,7S)-3-bromoadamantane-1-carboxylate
CID 25346305
2-(1-adamantyl)-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 5144773
N-(2-methoxydibenzofuran-3-yl)-1-phenylcyclopropane-1-carboxamide
CID 9098188
N-(2,3-dihydro-1H-inden-5-yl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 4140666
(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
CID 994304

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-N-(2-methoxydibenzofuran-3-yl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The IUPAC name of (5S,7S)-N-(2-methoxydibenzofuran-3-yl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide (CID 98267217) is (5S,7S)-N-(2-methoxydibenzofuran-3-yl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7S)-N-(2-methoxydibenzofuran-3-yl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7S)-N-(2-methoxydibenzofuran-3-yl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide is COc1cc2c(cc1NC(=O)C13C[C@@H]4C[C@@H](C1)CC(n1cncn1)(C4)C3)oc1ccccc12.
What is the InChIKey of (5S,7S)-N-(2-methoxydibenzofuran-3-yl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The InChIKey is HSHMIFYXZMMBDE-ZKDOXIPUSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-32-23-7-19-18-4-2-3-5-21(18)33-22(19)8-20(23)29-24(31)25-9-16-6-17(10-25)12-26(11-16,13-25)30-15-27-14-28-30/h2-5,7-8,14-17H,6,9-13H2,1H3,(H,29,31)/t16-,17-,25?,26?/m0/s1.
What are the key properties of (5S,7S)-N-(2-methoxydibenzofuran-3-yl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
(5S,7S)-N-(2-methoxydibenzofuran-3-yl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-N-(2-methoxydibenzofuran-3-yl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide is sourced from PubChem (CID 98267217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).