(4R)-4-methoxy-4-methyl-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide

C18H25N5O2 — CID 124887329

IUPAC(4R)-4-methoxy-4-methyl-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide
SMILESCO[C@]1(C)CCCN(C(=O)NCc2ncnn2-c2ccccc2)CC1
InChIInChI=1S/C18H25N5O2/c1-18(25-2)9-6-11-22(12-10-18)17(24)19-13-16-20-14-21-23(16)15-7-4-3-5-8-15/h3-5,7-8,14H,6,9-13H2,1-2H3,(H,19,24)/t18-/m1/s1
InChIKeyOAULVZYBDCKRKW-GOSISDBHSA-N
MW343.43 g/mol
LogP2.37
Rot. Bonds4

About (4R)-4-methoxy-4-methyl-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide

(4R)-4-methoxy-4-methyl-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide (PubChem CID 124887329) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (4R)-4-methoxy-4-methyl-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide.

Molecular Properties

Compound Name(4R)-4-methoxy-4-methyl-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide
PubChem CID124887329
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name(4R)-4-methoxy-4-methyl-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide
SMILESCO[C@]1(C)CCCN(C(=O)NCc2ncnn2-c2ccccc2)CC1
InChIInChI=1S/C18H25N5O2/c1-18(25-2)9-6-11-22(12-10-18)17(24)19-13-16-20-14-21-23(16)15-7-4-3-5-8-15/h3-5,7-8,14H,6,9-13H2,1-2H3,(H,19,24)/t18-/m1/s1
InChIKeyOAULVZYBDCKRKW-GOSISDBHSA-N
XLogP2.37
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R)-4-methoxy-4-methyl-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide with MolForge

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Related Compounds

4-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1,5-diazacycloundecane-1-carboxamide
CID 167971468
N-benzyl-4,4-dimethylazepane-1-carboxamide
CID 103713688
methyl (2R)-6-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxylate
CID 124874462
2-cyclobutyl-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 167834882
N-benzyl-3-methoxy-3-methylazetidine-1-carboxamide
CID 130941448
N-benzyl-4,4-dimethylpiperidine-1-carboxamide
CID 110749470
2-[3-[(4S)-4-methoxy-4-methylazepan-1-yl]-3-oxopropyl]benzoic acid
CID 164637503
N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-yloxypyridine-3-carboxamide
CID 100642548
4-methyl-N-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methyl]-4-phenylazepane-1-carboxamide
CID 126811000
4-acetyl-N-[(1-phenylpyrazol-4-yl)methyl]piperazine-1-carboxamide
CID 51084104
[3-(difluoromethoxy)phenyl]-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone
CID 124889245
N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-4-methyl-4-phenylazepane-1-carboxamide
CID 126796479

Frequently Asked Questions

What is the IUPAC name of (4R)-4-methoxy-4-methyl-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide?
The IUPAC name of (4R)-4-methoxy-4-methyl-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide (CID 124887329) is (4R)-4-methoxy-4-methyl-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide.
What is the SMILES notation for (4R)-4-methoxy-4-methyl-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide?
The canonical SMILES for (4R)-4-methoxy-4-methyl-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide is CO[C@]1(C)CCCN(C(=O)NCc2ncnn2-c2ccccc2)CC1.
What is the InChIKey of (4R)-4-methoxy-4-methyl-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide?
The InChIKey is OAULVZYBDCKRKW-GOSISDBHSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-18(25-2)9-6-11-22(12-10-18)17(24)19-13-16-20-14-21-23(16)15-7-4-3-5-8-15/h3-5,7-8,14H,6,9-13H2,1-2H3,(H,19,24)/t18-/m1/s1.
What are the key properties of (4R)-4-methoxy-4-methyl-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide?
(4R)-4-methoxy-4-methyl-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide has a molecular weight of 343.43 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methoxy-4-methyl-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide is sourced from PubChem (CID 124887329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).