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

C25H27FN4O2 — CID 144852543

IUPACN-cyclohexyl-4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NC1CCCCC1)C1CN(Cc2ccc(-n3cccn3)c(F)c2)c2ccccc2O1
InChIInChI=1S/C25H27FN4O2/c26-20-15-18(11-12-21(20)30-14-6-13-27-30)16-29-17-24(32-23-10-5-4-9-22(23)29)25(31)28-19-7-2-1-3-8-19/h4-6,9-15,19,24H,1-3,7-8,16-17H2,(H,28,31)
InChIKeyBZOGCYAOFMYNQX-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.23
Rot. Bonds5

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

N-cyclohexyl-4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 144852543) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is N-cyclohexyl-4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID144852543
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC NameN-cyclohexyl-4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NC1CCCCC1)C1CN(Cc2ccc(-n3cccn3)c(F)c2)c2ccccc2O1
InChIInChI=1S/C25H27FN4O2/c26-20-15-18(11-12-21(20)30-14-6-13-27-30)16-29-17-24(32-23-10-5-4-9-22(23)29)25(31)28-19-7-2-1-3-8-19/h4-6,9-15,19,24H,1-3,7-8,16-17H2,(H,28,31)
InChIKeyBZOGCYAOFMYNQX-UHFFFAOYSA-N
XLogP4.23
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

VU0486846
CID 118124117
6-[5-(4-Fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one
CID 59281312
6-[5-(4-Fluorophenyl)-3-methyl-1-(pyridin-4-ylmethyl)-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one
CID 59281449
6-[5-(4-Fluorophenyl)-3-methyl-1-(pyridin-2-ylmethyl)-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one
CID 59281508
6-[5-(4-Fluorophenyl)-3-methyl-1-(pyridin-3-ylmethyl)-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one
CID 59281538
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 118110248
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 118124048
2-(3,4-difluorophenoxy)-N-((4-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)morpholin-2-yl)methyl)acetamide
CID 44562544
2-(4-Methoxyphenoxy)-1-[2-[(4-pyrazol-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
CID 70696687
6-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 145960540
8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 145961400
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 145962181

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-cyclohexyl-4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 144852543) is N-cyclohexyl-4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-cyclohexyl-4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-cyclohexyl-4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NC1CCCCC1)C1CN(Cc2ccc(-n3cccn3)c(F)c2)c2ccccc2O1.
What is the InChIKey of N-cyclohexyl-4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is BZOGCYAOFMYNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c26-20-15-18(11-12-21(20)30-14-6-13-27-30)16-29-17-24(32-23-10-5-4-9-22(23)29)25(31)28-19-7-2-1-3-8-19/h4-6,9-15,19,24H,1-3,7-8,16-17H2,(H,28,31).
What are the key properties of N-cyclohexyl-4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-cyclohexyl-4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 144852543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).