4-[(3,5-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H26F2N4O3 — CID 123598327

IUPAC4-[(3,5-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NC1CCCCC1O)C1CN(Cc2cc(F)c(-n3cccn3)c(F)c2)c2ccccc2O1
InChIInChI=1S/C25H26F2N4O3/c26-17-12-16(13-18(27)24(17)31-11-5-10-28-31)14-30-15-23(34-22-9-4-2-7-20(22)30)25(33)29-19-6-1-3-8-21(19)32/h2,4-5,7,9-13,19,21,23,32H,1,3,6,8,14-15H2,(H,29,33)
InChIKeyZRLRWLXOTRBYLE-UHFFFAOYSA-N
MW468.50 g/mol
LogP3.34
Rot. Bonds5

About 4-[(3,5-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[(3,5-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 123598327) has the molecular formula C25H26F2N4O3 and a molecular weight of 468.50 g/mol. Its IUPAC name is 4-[(3,5-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[(3,5-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID123598327
Molecular FormulaC25H26F2N4O3
Molecular Weight468.50 g/mol
Exact Mass468.20
IUPAC Name4-[(3,5-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NC1CCCCC1O)C1CN(Cc2cc(F)c(-n3cccn3)c(F)c2)c2ccccc2O1
InChIInChI=1S/C25H26F2N4O3/c26-17-12-16(13-18(27)24(17)31-11-5-10-28-31)14-30-15-23(34-22-9-4-2-7-20(22)30)25(33)29-19-6-1-3-8-21(19)32/h2,4-5,7,9-13,19,21,23,32H,1,3,6,8,14-15H2,(H,29,33)
InChIKeyZRLRWLXOTRBYLE-UHFFFAOYSA-N
XLogP3.34
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

VU0486846
CID 118124117
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
6-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 145960540
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(3-methylpyrazol-1-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 145960736
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
N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 145963718
4-(1-(2-hydroxy-3-(3-(4-(trifluoromethyl)phenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)propyl)piperidin-4-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 22293858
4-[[2-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4-benzoxazin-3-one
CID 71540490
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrrol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 118124039
N-(oxan-4-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 118124055

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[(3,5-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 123598327) is 4-[(3,5-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[(3,5-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[(3,5-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NC1CCCCC1O)C1CN(Cc2cc(F)c(-n3cccn3)c(F)c2)c2ccccc2O1.
What is the InChIKey of 4-[(3,5-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is ZRLRWLXOTRBYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O3/c26-17-12-16(13-18(27)24(17)31-11-5-10-28-31)14-30-15-23(34-22-9-4-2-7-20(22)30)25(33)29-19-6-1-3-8-21(19)32/h2,4-5,7,9-13,19,21,23,32H,1,3,6,8,14-15H2,(H,29,33).
What are the key properties of 4-[(3,5-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[(3,5-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 468.50 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 123598327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).