1-[12-(3,4-difluorobenzoyl)spiro[6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-14,2'-oxolane]-10-yl]-3-methylbutan-1-one

C26H25F2N3O3 — CID 145109413

IUPAC1-[12-(3,4-difluorobenzoyl)spiro[6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-14,2'-oxolane]-10-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC2(CCCO2)c2c1[nH]c1ncccc21
InChIInChI=1S/C26H25F2N3O3/c1-15(2)11-21(32)18-13-31(25(33)16-6-7-19(27)20(28)12-16)14-26(8-4-10-34-26)22-17-5-3-9-29-24(17)30-23(18)22/h3,5-7,9,12-13,15H,4,8,10-11,14H2,1-2H3,(H,29,30)
InChIKeyNYOPRVFPHTUYII-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.96
Rot. Bonds4

About 1-[12-(3,4-difluorobenzoyl)spiro[6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-14,2'-oxolane]-10-yl]-3-methylbutan-1-one

1-[12-(3,4-difluorobenzoyl)spiro[6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-14,2'-oxolane]-10-yl]-3-methylbutan-1-one (PubChem CID 145109413) has the molecular formula C26H25F2N3O3 and a molecular weight of 465.50 g/mol. Its IUPAC name is 1-[12-(3,4-difluorobenzoyl)spiro[6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-14,2'-oxolane]-10-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[12-(3,4-difluorobenzoyl)spiro[6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-14,2'-oxolane]-10-yl]-3-methylbutan-1-one
PubChem CID145109413
Molecular FormulaC26H25F2N3O3
Molecular Weight465.50 g/mol
Exact Mass465.19
IUPAC Name1-[12-(3,4-difluorobenzoyl)spiro[6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-14,2'-oxolane]-10-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC2(CCCO2)c2c1[nH]c1ncccc21
InChIInChI=1S/C26H25F2N3O3/c1-15(2)11-21(32)18-13-31(25(33)16-6-7-19(27)20(28)12-16)14-26(8-4-10-34-26)22-17-5-3-9-29-24(17)30-23(18)22/h3,5-7,9,12-13,15H,4,8,10-11,14H2,1-2H3,(H,29,30)
InChIKeyNYOPRVFPHTUYII-UHFFFAOYSA-N
XLogP4.96
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[12-(3,4-difluorobenzoyl)spiro[6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-14,2'-oxolane]-10-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

ethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 145109414
1-bicyclo[1.1.0]butanyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 145109412
ethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 145109422
ethyl 3-(3,4-difluorobenzoyl)spiro[2,6-dihydroazepino[4,5-b]indole-1,1'-cyclobutane]-5-carboxylate
CID 25217514
ethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-5,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 121447735
11-(3,4-difluorobenzoyl)-13,13-dimethyl-N-propan-2-yl-3-(trifluoromethyl)-5-thia-4,7,11-triazatricyclo[6.5.0.02,6]trideca-1(8),2(6),3,9-tetraene-9-carboxamide
CID 137250424
propan-2-yl 11-(3,4-difluorobenzoyl)-13,13-dimethyl-5-(trifluoromethyl)-3-oxa-4,7,11-triazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4,9-tetraene-9-carboxylate
CID 155203695
propan-2-yl 11-(3,4-difluorobenzoyl)-5,13,13-trimethyl-3,4,5,7,11-pentazatricyclo[6.5.0.02,6]trideca-1(8),2(6),3,9-tetraene-9-carboxylate
CID 137250430
propan-2-yl 14,14-dimethyl-12-(1-methylcyclobutanecarbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 145109433
(3,4-difluorophenyl)-(5-ethyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl)methanone
CID 163868783
ethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylamino)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 66640220
propan-2-yl 3-(3,4-difluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 58171806

Frequently Asked Questions

What is the IUPAC name of 1-[12-(3,4-difluorobenzoyl)spiro[6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-14,2'-oxolane]-10-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[12-(3,4-difluorobenzoyl)spiro[6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-14,2'-oxolane]-10-yl]-3-methylbutan-1-one (CID 145109413) is 1-[12-(3,4-difluorobenzoyl)spiro[6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-14,2'-oxolane]-10-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[12-(3,4-difluorobenzoyl)spiro[6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-14,2'-oxolane]-10-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[12-(3,4-difluorobenzoyl)spiro[6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-14,2'-oxolane]-10-yl]-3-methylbutan-1-one is CC(C)CC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC2(CCCO2)c2c1[nH]c1ncccc21.
What is the InChIKey of 1-[12-(3,4-difluorobenzoyl)spiro[6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-14,2'-oxolane]-10-yl]-3-methylbutan-1-one?
The InChIKey is NYOPRVFPHTUYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O3/c1-15(2)11-21(32)18-13-31(25(33)16-6-7-19(27)20(28)12-16)14-26(8-4-10-34-26)22-17-5-3-9-29-24(17)30-23(18)22/h3,5-7,9,12-13,15H,4,8,10-11,14H2,1-2H3,(H,29,30).
What are the key properties of 1-[12-(3,4-difluorobenzoyl)spiro[6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-14,2'-oxolane]-10-yl]-3-methylbutan-1-one?
1-[12-(3,4-difluorobenzoyl)spiro[6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-14,2'-oxolane]-10-yl]-3-methylbutan-1-one has a molecular weight of 465.50 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-(3,4-difluorobenzoyl)spiro[6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-14,2'-oxolane]-10-yl]-3-methylbutan-1-one is sourced from PubChem (CID 145109413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).