N-[(1-benzylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

C22H23N3O2 — CID 72872678

IUPACN-[(1-benzylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESO=C(NCc1cnn(Cc2ccccc2)c1)C1CCOc2ccccc2C1
InChIInChI=1S/C22H23N3O2/c26-22(20-10-11-27-21-9-5-4-8-19(21)12-20)23-13-18-14-24-25(16-18)15-17-6-2-1-3-7-17/h1-9,14,16,20H,10-13,15H2,(H,23,26)
InChIKeyISVLRTNTLFWKAJ-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.19
Rot. Bonds5

About N-[(1-benzylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

N-[(1-benzylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (PubChem CID 72872678) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is N-[(1-benzylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound NameN-[(1-benzylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
PubChem CID72872678
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC NameN-[(1-benzylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESO=C(NCc1cnn(Cc2ccccc2)c1)C1CCOc2ccccc2C1
InChIInChI=1S/C22H23N3O2/c26-22(20-10-11-27-21-9-5-4-8-19(21)12-20)23-13-18-14-24-25(16-18)15-17-6-2-1-3-7-17/h1-9,14,16,20H,10-13,15H2,(H,23,26)
InChIKeyISVLRTNTLFWKAJ-UHFFFAOYSA-N
XLogP3.19
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72877231
3-amino-N-[(1-benzylpyrazol-4-yl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119728085
(3R)-N-benzyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 9243365
N-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 72873004
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 24610601
N-[(1-benzylpyrazol-4-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 47057300
(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
(4S)-N-[2-[(2-chlorobenzoyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97276904
cis-(1R,3S)-3-[(1-benzylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065323
N-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 115577899
N-[(2-ethoxy-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72894266
3-[(1-benzylpyrazol-4-yl)methyl]-1-cyclopropyl-1-(oxolan-3-ylmethyl)urea
CID 87007523

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (CID 72872678) is N-[(1-benzylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.
What is the SMILES notation for N-[(1-benzylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The canonical SMILES for N-[(1-benzylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is O=C(NCc1cnn(Cc2ccccc2)c1)C1CCOc2ccccc2C1.
What is the InChIKey of N-[(1-benzylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The InChIKey is ISVLRTNTLFWKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c26-22(20-10-11-27-21-9-5-4-8-19(21)12-20)23-13-18-14-24-25(16-18)15-17-6-2-1-3-7-17/h1-9,14,16,20H,10-13,15H2,(H,23,26).
What are the key properties of N-[(1-benzylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
N-[(1-benzylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 72872678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).