4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C24H26FN5O3 — CID 118123957

IUPAC4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2cnc(-n3cccn3)c(F)c2)c2ccccc2O1
InChIInChI=1S/C24H26FN5O3/c25-17-12-16(13-26-23(17)30-11-5-10-27-30)14-29-15-22(33-21-9-4-2-7-19(21)29)24(32)28-18-6-1-3-8-20(18)31/h2,4-5,7,9-13,18,20,22,31H,1,3,6,8,14-15H2,(H,28,32)/t18-,20-,22?/m0/s1
InChIKeySILBIJUVAPXYLV-LCODYBDSSA-N
MW451.50 g/mol
LogP2.59
Rot. Bonds5

About 4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 118123957) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is 4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID118123957
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC Name4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2cnc(-n3cccn3)c(F)c2)c2ccccc2O1
InChIInChI=1S/C24H26FN5O3/c25-17-12-16(13-26-23(17)30-11-5-10-27-30)14-29-15-22(33-21-9-4-2-7-19(21)29)24(32)28-18-6-1-3-8-20(18)31/h2,4-5,7,9-13,18,20,22,31H,1,3,6,8,14-15H2,(H,28,32)/t18-,20-,22?/m0/s1
InChIKeySILBIJUVAPXYLV-LCODYBDSSA-N
XLogP2.59
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 118123957) is 4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2cnc(-n3cccn3)c(F)c2)c2ccccc2O1.
What is the InChIKey of 4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is SILBIJUVAPXYLV-LCODYBDSSA-N. The full InChI is InChI=1S/C24H26FN5O3/c25-17-12-16(13-26-23(17)30-11-5-10-27-30)14-29-15-22(33-21-9-4-2-7-19(21)29)24(32)28-18-6-1-3-8-20(18)31/h2,4-5,7,9-13,18,20,22,31H,1,3,6,8,14-15H2,(H,28,32)/t18-,20-,22?/m0/s1.
What are the key properties of 4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 451.50 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 118123957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).