(6R)-6-[(dimethylamino)methyl]-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1,4-oxazepane-4-carboxamide

C19H28N6O2 — CID 125179098

IUPAC(6R)-6-[(dimethylamino)methyl]-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1,4-oxazepane-4-carboxamide
SMILESCc1nc(Cc2ccc(NC(=O)N3CCOC[C@H](CN(C)C)C3)cc2)n[nH]1
InChIInChI=1S/C19H28N6O2/c1-14-20-18(23-22-14)10-15-4-6-17(7-5-15)21-19(26)25-8-9-27-13-16(12-25)11-24(2)3/h4-7,16H,8-13H2,1-3H3,(H,21,26)(H,20,22,23)/t16-/m1/s1
InChIKeyYQIYGPGULGWLHX-MRXNPFEDSA-N
MW372.47 g/mol
LogP1.75
Rot. Bonds5

About (6R)-6-[(dimethylamino)methyl]-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1,4-oxazepane-4-carboxamide

(6R)-6-[(dimethylamino)methyl]-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1,4-oxazepane-4-carboxamide (PubChem CID 125179098) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is (6R)-6-[(dimethylamino)methyl]-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name(6R)-6-[(dimethylamino)methyl]-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1,4-oxazepane-4-carboxamide
PubChem CID125179098
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Name(6R)-6-[(dimethylamino)methyl]-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1,4-oxazepane-4-carboxamide
SMILESCc1nc(Cc2ccc(NC(=O)N3CCOC[C@H](CN(C)C)C3)cc2)n[nH]1
InChIInChI=1S/C19H28N6O2/c1-14-20-18(23-22-14)10-15-4-6-17(7-5-15)21-19(26)25-8-9-27-13-16(12-25)11-24(2)3/h4-7,16H,8-13H2,1-3H3,(H,21,26)(H,20,22,23)/t16-/m1/s1
InChIKeyYQIYGPGULGWLHX-MRXNPFEDSA-N
XLogP1.75
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6R)-6-[(dimethylamino)methyl]-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1,4-oxazepane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-(imidazol-1-ylmethyl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]piperidine-1-carboxamide
CID 125171773
6-[(dimethylamino)methyl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,4-oxazepane-4-carboxamide
CID 72913280
N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-2-[(3R)-morpholin-3-yl]acetamide
CID 95727200
1-(cyclobutylmethyl)-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1-(oxolan-2-ylmethyl)urea
CID 72841785
1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-3-(4-piperidin-1-yloxolan-3-yl)urea
CID 156607927
4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidine-1-carboxamide
CID 110196463
(6S)-6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide
CID 97273126
(6R)-6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide
CID 97273127
(2R)-2-(furan-2-yl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]azepane-1-carboxamide
CID 125161346
2-(furan-2-yl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]azepane-1-carboxamide
CID 118767546
[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-(3-methylthiophen-2-yl)methanone
CID 91794608
[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[2-(methylamino)-3-pyridinyl]methanone;formic acid
CID 154910507

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(dimethylamino)methyl]-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1,4-oxazepane-4-carboxamide?
The IUPAC name of (6R)-6-[(dimethylamino)methyl]-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1,4-oxazepane-4-carboxamide (CID 125179098) is (6R)-6-[(dimethylamino)methyl]-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for (6R)-6-[(dimethylamino)methyl]-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1,4-oxazepane-4-carboxamide?
The canonical SMILES for (6R)-6-[(dimethylamino)methyl]-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1,4-oxazepane-4-carboxamide is Cc1nc(Cc2ccc(NC(=O)N3CCOC[C@H](CN(C)C)C3)cc2)n[nH]1.
What is the InChIKey of (6R)-6-[(dimethylamino)methyl]-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1,4-oxazepane-4-carboxamide?
The InChIKey is YQIYGPGULGWLHX-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-14-20-18(23-22-14)10-15-4-6-17(7-5-15)21-19(26)25-8-9-27-13-16(12-25)11-24(2)3/h4-7,16H,8-13H2,1-3H3,(H,21,26)(H,20,22,23)/t16-/m1/s1.
What are the key properties of (6R)-6-[(dimethylamino)methyl]-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1,4-oxazepane-4-carboxamide?
(6R)-6-[(dimethylamino)methyl]-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1,4-oxazepane-4-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(dimethylamino)methyl]-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 125179098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).