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

C25H27FN4O3 — CID 123159920

IUPAC4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NC1CCCCC1O)C1CN(Cc2ccc(-n3cccn3)c(F)c2)c2ccccc2O1
InChIInChI=1S/C25H27FN4O3/c26-18-14-17(10-11-20(18)30-13-5-12-27-30)15-29-16-24(33-23-9-4-2-7-21(23)29)25(32)28-19-6-1-3-8-22(19)31/h2,4-5,7,9-14,19,22,24,31H,1,3,6,8,15-16H2,(H,28,32)
InChIKeyNJTBZGSCNBXVDI-UHFFFAOYSA-N
MW450.51 g/mol
LogP3.20
Rot. Bonds5

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

4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 123159920) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID123159920
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NC1CCCCC1O)C1CN(Cc2ccc(-n3cccn3)c(F)c2)c2ccccc2O1
InChIInChI=1S/C25H27FN4O3/c26-18-14-17(10-11-20(18)30-13-5-12-27-30)15-29-16-24(33-23-9-4-2-7-21(23)29)25(32)28-19-6-1-3-8-22(19)31/h2,4-5,7,9-14,19,22,24,31H,1,3,6,8,15-16H2,(H,28,32)
InChIKeyNJTBZGSCNBXVDI-UHFFFAOYSA-N
XLogP3.20
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.20
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
4-[(6-ethenyl-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 145962688
N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 145963718
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-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 123159920) is 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NC1CCCCC1O)C1CN(Cc2ccc(-n3cccn3)c(F)c2)c2ccccc2O1.
What is the InChIKey of 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is NJTBZGSCNBXVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3/c26-18-14-17(10-11-20(18)30-13-5-12-27-30)15-29-16-24(33-23-9-4-2-7-21(23)29)25(32)28-19-6-1-3-8-22(19)31/h2,4-5,7,9-14,19,22,24,31H,1,3,6,8,15-16H2,(H,28,32).
What are the key properties of 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 450.51 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 123159920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).