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

C22H23F2N5O3 — CID 137250430

IUPACpropan-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
SMILESCC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1c2nnn1C
InChIInChI=1S/C22H23F2N5O3/c1-11(2)32-21(31)13-9-29(20(30)12-6-7-14(23)15(24)8-12)10-22(3,4)16-17(13)25-19-18(16)26-27-28(19)5/h6-9,11,25H,10H2,1-5H3
InChIKeyQKNVIHBNJZKQMQ-UHFFFAOYSA-N
MW443.45 g/mol
LogP3.30
Rot. Bonds3

About 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

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 (PubChem CID 137250430) has the molecular formula C22H23F2N5O3 and a molecular weight of 443.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID137250430
Molecular FormulaC22H23F2N5O3
Molecular Weight443.45 g/mol
Exact Mass443.18
IUPAC Namepropan-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
SMILESCC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1c2nnn1C
InChIInChI=1S/C22H23F2N5O3/c1-11(2)32-21(31)13-9-29(20(30)12-6-7-14(23)15(24)8-12)10-22(3,4)16-17(13)25-19-18(16)26-27-28(19)5/h6-9,11,25H,10H2,1-5H3
InChIKeyQKNVIHBNJZKQMQ-UHFFFAOYSA-N
XLogP3.30
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
propan-2-yl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
CID 121350826
propan-2-yl 6-(3,4-difluorobenzoyl)-2-isocyano-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylate
CID 140867653
propan-2-yl 3-(3-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 24745274
propan-2-yl 12-(3,4-difluorobenzoyl)-6-fluoro-10,10-dimethyl-2,4,12-triazabicyclo[7.5.0]tetradeca-1(9),3,5,7,13-pentaene-14-carboxylate
CID 121439467
propan-2-yl 3-(3-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 24745437
propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-1,3,4,4-tetramethyl-5H-pyrrolo[2,3-d]azepine-8-carboxylate
CID 159747586
propan-2-yl 3-(3,4-difluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 58171806
propan-2-yl 3-(4-hydroxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 45104637
propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,4,4-trimethyl-5H-[1,2]thiazolo[4,5-d]azepine-8-carboxylate
CID 160570003

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1c2nnn1C.
What is the InChIKey of 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?
The InChIKey is QKNVIHBNJZKQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O3/c1-11(2)32-21(31)13-9-29(20(30)12-6-7-14(23)15(24)8-12)10-22(3,4)16-17(13)25-19-18(16)26-27-28(19)5/h6-9,11,25H,10H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 443.45 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137250430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).