N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-benzoxepine-4-carboxamide

C18H18N2O3 — CID 131914780

IUPACN-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-benzoxepine-4-carboxamide
SMILESNC(=O)[C@@H]1CC=CC[C@H]1NC(=O)C1=Cc2ccccc2OC=C1
InChIInChI=1S/C18H18N2O3/c19-17(21)14-6-2-3-7-15(14)20-18(22)13-9-10-23-16-8-4-1-5-12(16)11-13/h1-5,8-11,14-15H,6-7H2,(H2,19,21)(H,20,22)/t14-,15-/m1/s1
InChIKeyLGDIPDHSDMUDTQ-HUUCEWRRSA-N
MW310.35 g/mol
LogP1.91
Rot. Bonds3

About N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-benzoxepine-4-carboxamide

N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-benzoxepine-4-carboxamide (PubChem CID 131914780) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-benzoxepine-4-carboxamide
PubChem CID131914780
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC NameN-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-benzoxepine-4-carboxamide
SMILESNC(=O)[C@@H]1CC=CC[C@H]1NC(=O)C1=Cc2ccccc2OC=C1
InChIInChI=1S/C18H18N2O3/c19-17(21)14-6-2-3-7-15(14)20-18(22)13-9-10-23-16-8-4-1-5-12(16)11-13/h1-5,8-11,14-15H,6-7H2,(H2,19,21)(H,20,22)/t14-,15-/m1/s1
InChIKeyLGDIPDHSDMUDTQ-HUUCEWRRSA-N
XLogP1.91
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-benzoxepine-4-carboxamide?
The IUPAC name of N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-benzoxepine-4-carboxamide (CID 131914780) is N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-benzoxepine-4-carboxamide.
What is the SMILES notation for N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-benzoxepine-4-carboxamide?
The canonical SMILES for N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-benzoxepine-4-carboxamide is NC(=O)[C@@H]1CC=CC[C@H]1NC(=O)C1=Cc2ccccc2OC=C1.
What is the InChIKey of N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-benzoxepine-4-carboxamide?
The InChIKey is LGDIPDHSDMUDTQ-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H18N2O3/c19-17(21)14-6-2-3-7-15(14)20-18(22)13-9-10-23-16-8-4-1-5-12(16)11-13/h1-5,8-11,14-15H,6-7H2,(H2,19,21)(H,20,22)/t14-,15-/m1/s1.
What are the key properties of N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-benzoxepine-4-carboxamide?
N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-benzoxepine-4-carboxamide has a molecular weight of 310.35 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 131914780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).