N-[[(3S,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide

C22H29FN4O2 — CID 98794915

IUPACN-[[(3S,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)c1c(C(=O)NC[C@H]2CN3CCCC[C@H]3CO2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C22H29FN4O2/c1-15(2)21-20(12-25-27(21)17-8-6-16(23)7-9-17)22(28)24-11-19-13-26-10-4-3-5-18(26)14-29-19/h6-9,12,15,18-19H,3-5,10-11,13-14H2,1-2H3,(H,24,28)/t18-,19-/m0/s1
InChIKeyYBQCSPGFAGDIBC-OALUTQOASA-N
MW400.50 g/mol
LogP3.12
Rot. Bonds5

About N-[[(3S,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide

N-[[(3S,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide (PubChem CID 98794915) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[[(3S,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(3S,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
PubChem CID98794915
Molecular FormulaC22H29FN4O2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC NameN-[[(3S,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)c1c(C(=O)NC[C@H]2CN3CCCC[C@H]3CO2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C22H29FN4O2/c1-15(2)21-20(12-25-27(21)17-8-6-16(23)7-9-17)22(28)24-11-19-13-26-10-4-3-5-18(26)14-29-19/h6-9,12,15,18-19H,3-5,10-11,13-14H2,1-2H3,(H,24,28)/t18-,19-/m0/s1
InChIKeyYBQCSPGFAGDIBC-OALUTQOASA-N
XLogP3.12
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(3S,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-[[(3S,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide (CID 98794915) is N-[[(3S,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[(3S,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[[(3S,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide is CC(C)c1c(C(=O)NC[C@H]2CN3CCCC[C@H]3CO2)cnn1-c1ccc(F)cc1.
What is the InChIKey of N-[[(3S,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is YBQCSPGFAGDIBC-OALUTQOASA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-15(2)21-20(12-25-27(21)17-8-6-16(23)7-9-17)22(28)24-11-19-13-26-10-4-3-5-18(26)14-29-19/h6-9,12,15,18-19H,3-5,10-11,13-14H2,1-2H3,(H,24,28)/t18-,19-/m0/s1.
What are the key properties of N-[[(3S,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide?
N-[[(3S,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 400.50 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 98794915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).