1,1,1-trifluoropropan-2-yl 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate

C19H25F3N4O4 — CID 161071649

IUPAC1,1,1-trifluoropropan-2-yl 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(OC(=O)N1CCC2(CCCN2C(=O)c2cnn3c2OCCC3)CC1)C(F)(F)F
InChIInChI=1S/C19H25F3N4O4/c1-13(19(20,21)22)30-17(28)24-9-5-18(6-10-24)4-2-7-25(18)15(27)14-12-23-26-8-3-11-29-16(14)26/h12-13H,2-11H2,1H3
InChIKeyVQROAGWRBBOXLS-UHFFFAOYSA-N
MW430.43 g/mol
LogP2.82
Rot. Bonds2

About 1,1,1-trifluoropropan-2-yl 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate

1,1,1-trifluoropropan-2-yl 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 161071649) has the molecular formula C19H25F3N4O4 and a molecular weight of 430.43 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID161071649
Molecular FormulaC19H25F3N4O4
Molecular Weight430.43 g/mol
Exact Mass430.18
IUPAC Name1,1,1-trifluoropropan-2-yl 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(OC(=O)N1CCC2(CCCN2C(=O)c2cnn3c2OCCC3)CC1)C(F)(F)F
InChIInChI=1S/C19H25F3N4O4/c1-13(19(20,21)22)30-17(28)24-9-5-18(6-10-24)4-2-7-25(18)15(27)14-12-23-26-8-3-11-29-16(14)26/h12-13H,2-11H2,1H3
InChIKeyVQROAGWRBBOXLS-UHFFFAOYSA-N
XLogP2.82
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,1,1-trifluoropropan-2-yl 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

US11142526, Example 149
CID 137533094
(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 71789426
tert-butyl 4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonyl)piperazine-1-carboxylate
CID 71789500
(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)(piperidin-1-yl)methanone
CID 71789424
ethyl 4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamido)piperidine-1-carboxylate
CID 71789463
N-(2-fluorocyclopentyl)-N-methyl-5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-3-carboxamide
CID 126856463
6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]methanone
CID 136566054
ethyl 4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonyl)piperazine-1-carboxylate
CID 71789427
N-cyclohexyl-N-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 90537000
N-cyclohexyl-N-ethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 90537005
N-cyclohexyl-N-isopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 90537012
N-methyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 90537015

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 161071649) is 1,1,1-trifluoropropan-2-yl 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate is CC(OC(=O)N1CCC2(CCCN2C(=O)c2cnn3c2OCCC3)CC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is VQROAGWRBBOXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O4/c1-13(19(20,21)22)30-17(28)24-9-5-18(6-10-24)4-2-7-25(18)15(27)14-12-23-26-8-3-11-29-16(14)26/h12-13H,2-11H2,1H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?
1,1,1-trifluoropropan-2-yl 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 430.43 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 161071649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).