N-cyclohexyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H28N4O2 — CID 118124136

IUPACN-cyclohexyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NC1CCCCC1)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIInChI=1S/C25H28N4O2/c30-25(27-20-7-2-1-3-8-20)24-18-28(22-9-4-5-10-23(22)31-24)17-19-11-13-21(14-12-19)29-16-6-15-26-29/h4-6,9-16,20,24H,1-3,7-8,17-18H2,(H,27,30)
InChIKeyGIWFADKKUVMLGD-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.09
Rot. Bonds5

About N-cyclohexyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-cyclohexyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 118124136) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-cyclohexyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID118124136
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC NameN-cyclohexyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NC1CCCCC1)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIInChI=1S/C25H28N4O2/c30-25(27-20-7-2-1-3-8-20)24-18-28(22-9-4-5-10-23(22)31-24)17-19-11-13-21(14-12-19)29-16-6-15-26-29/h4-6,9-16,20,24H,1-3,7-8,17-18H2,(H,27,30)
InChIKeyGIWFADKKUVMLGD-UHFFFAOYSA-N
XLogP4.09
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-cyclohexyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 118124136) is N-cyclohexyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-cyclohexyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-cyclohexyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NC1CCCCC1)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1.
What is the InChIKey of N-cyclohexyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is GIWFADKKUVMLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c30-25(27-20-7-2-1-3-8-20)24-18-28(22-9-4-5-10-23(22)31-24)17-19-11-13-21(14-12-19)29-16-6-15-26-29/h4-6,9-16,20,24H,1-3,7-8,17-18H2,(H,27,30).
What are the key properties of N-cyclohexyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-cyclohexyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 118124136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).