N-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C21H26N4O3 — CID 74245810

IUPACN-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESO=C(Nc1ccnn1CC1CC=CCC1)N1CCOc2ccc(CO)cc2C1
InChIInChI=1S/C21H26N4O3/c26-15-17-6-7-19-18(12-17)14-24(10-11-28-19)21(27)23-20-8-9-22-25(20)13-16-4-2-1-3-5-16/h1-2,6-9,12,16,26H,3-5,10-11,13-15H2,(H,23,27)
InChIKeyHZGAJCGLUFKHRF-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.16
Rot. Bonds4

About N-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

N-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 74245810) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID74245810
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESO=C(Nc1ccnn1CC1CC=CCC1)N1CCOc2ccc(CO)cc2C1
InChIInChI=1S/C21H26N4O3/c26-15-17-6-7-19-18(12-17)14-24(10-11-28-19)21(27)23-20-8-9-22-25(20)13-16-4-2-1-3-5-16/h1-2,6-9,12,16,26H,3-5,10-11,13-15H2,(H,23,27)
InChIKeyHZGAJCGLUFKHRF-UHFFFAOYSA-N
XLogP3.16
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of N-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 74245810) is N-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for N-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is O=C(Nc1ccnn1CC1CC=CCC1)N1CCOc2ccc(CO)cc2C1.
What is the InChIKey of N-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is HZGAJCGLUFKHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c26-15-17-6-7-19-18(12-17)14-24(10-11-28-19)21(27)23-20-8-9-22-25(20)13-16-4-2-1-3-5-16/h1-2,6-9,12,16,26H,3-5,10-11,13-15H2,(H,23,27).
What are the key properties of N-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
N-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 74245810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).