(4R)-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

C18H24N4O3 — CID 97284500

IUPAC(4R)-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESCOCCn1cnnc1CCNC(=O)[C@H]1CCOc2ccccc2C1
InChIInChI=1S/C18H24N4O3/c1-24-11-9-22-13-20-21-17(22)6-8-19-18(23)15-7-10-25-16-5-3-2-4-14(16)12-15/h2-5,13,15H,6-12H2,1H3,(H,19,23)/t15-/m0/s1
InChIKeyRINCALZCWRKFMH-HNNXBMFYSA-N
MW344.42 g/mol
LogP1.22
Rot. Bonds7

About (4R)-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

(4R)-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (PubChem CID 97284500) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is (4R)-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
PubChem CID97284500
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name(4R)-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESCOCCn1cnnc1CCNC(=O)[C@H]1CCOc2ccccc2C1
InChIInChI=1S/C18H24N4O3/c1-24-11-9-22-13-20-21-17(22)6-8-19-18(23)15-7-10-25-16-5-3-2-4-14(16)12-15/h2-5,13,15H,6-12H2,1H3,(H,19,23)/t15-/m0/s1
InChIKeyRINCALZCWRKFMH-HNNXBMFYSA-N
XLogP1.22
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R)-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-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

N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 91783809
N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 91796163
N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 118789537
(4S)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97434258
(4S)-N-[2-[(2-chlorobenzoyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97276904
cis-(1S,2R)-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 135088766
(4S)-N-[2-(furan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97272787
N-[3-(benzotriazol-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72865183
(4S)-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 136696860
N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72859704
2-(2-chlorophenyl)-2-hydroxy-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]acetamide
CID 118765487
(4S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97277177

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The IUPAC name of (4R)-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (CID 97284500) is (4R)-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.
What is the SMILES notation for (4R)-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The canonical SMILES for (4R)-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is COCCn1cnnc1CCNC(=O)[C@H]1CCOc2ccccc2C1.
What is the InChIKey of (4R)-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The InChIKey is RINCALZCWRKFMH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-24-11-9-22-13-20-21-17(22)6-8-19-18(23)15-7-10-25-16-5-3-2-4-14(16)12-15/h2-5,13,15H,6-12H2,1H3,(H,19,23)/t15-/m0/s1.
What are the key properties of (4R)-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
(4R)-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide has a molecular weight of 344.42 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 97284500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).