N-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

C21H18F6N4O4 — CID 146450887

IUPACN-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESN#Cc1ccc2c(c1)C[C@@H](NC(=O)c1cc3n(n1)CCC(COC(C(F)(F)F)C(F)(F)F)O3)CO2
InChIInChI=1S/C21H18F6N4O4/c22-20(23,24)19(21(25,26)27)34-10-14-3-4-31-17(35-14)7-15(30-31)18(32)29-13-6-12-5-11(8-28)1-2-16(12)33-9-13/h1-2,5,7,13-14,19H,3-4,6,9-10H2,(H,29,32)/t13-,14?/m1/s1
InChIKeySSZDSIBIESIZCH-KWCCSABGSA-N
MW504.39 g/mol
LogP3.15
Rot. Bonds5

About N-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

N-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (PubChem CID 146450887) has the molecular formula C21H18F6N4O4 and a molecular weight of 504.39 g/mol. Its IUPAC name is N-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
PubChem CID146450887
Molecular FormulaC21H18F6N4O4
Molecular Weight504.39 g/mol
Exact Mass504.12
IUPAC NameN-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESN#Cc1ccc2c(c1)C[C@@H](NC(=O)c1cc3n(n1)CCC(COC(C(F)(F)F)C(F)(F)F)O3)CO2
InChIInChI=1S/C21H18F6N4O4/c22-20(23,24)19(21(25,26)27)34-10-14-3-4-31-17(35-14)7-15(30-31)18(32)29-13-6-12-5-11(8-28)1-2-16(12)33-9-13/h1-2,5,7,13-14,19H,3-4,6,9-10H2,(H,29,32)/t13-,14?/m1/s1
InChIKeySSZDSIBIESIZCH-KWCCSABGSA-N
XLogP3.15
TPSA98.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The IUPAC name of N-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (CID 146450887) is N-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.
What is the SMILES notation for N-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The canonical SMILES for N-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is N#Cc1ccc2c(c1)C[C@@H](NC(=O)c1cc3n(n1)CCC(COC(C(F)(F)F)C(F)(F)F)O3)CO2.
What is the InChIKey of N-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The InChIKey is SSZDSIBIESIZCH-KWCCSABGSA-N. The full InChI is InChI=1S/C21H18F6N4O4/c22-20(23,24)19(21(25,26)27)34-10-14-3-4-31-17(35-14)7-15(30-31)18(32)29-13-6-12-5-11(8-28)1-2-16(12)33-9-13/h1-2,5,7,13-14,19H,3-4,6,9-10H2,(H,29,32)/t13-,14?/m1/s1.
What are the key properties of N-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
N-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide has a molecular weight of 504.39 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-6-cyano-3,4-dihydro-2H-chromen-3-yl]-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is sourced from PubChem (CID 146450887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).