propan-2-yl 6-(3,4-difluorobenzoyl)-2-isocyano-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylate

C22H21F2N3O3 — CID 140867653

IUPACpropan-2-yl 6-(3,4-difluorobenzoyl)-2-isocyano-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylate
SMILES[C-]#[N+]c1cc2c([nH]1)C(C(=O)OC(C)C)=CN(C(=O)c1ccc(F)c(F)c1)CC2(C)C
InChIInChI=1S/C22H21F2N3O3/c1-12(2)30-21(29)14-10-27(20(28)13-6-7-16(23)17(24)8-13)11-22(3,4)15-9-18(25-5)26-19(14)15/h6-10,12,26H,11H2,1-4H3
InChIKeyWMLFQVLVVHOGTF-UHFFFAOYSA-N
MW413.42 g/mol
LogP4.57
Rot. Bonds3

About propan-2-yl 6-(3,4-difluorobenzoyl)-2-isocyano-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylate

propan-2-yl 6-(3,4-difluorobenzoyl)-2-isocyano-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylate (PubChem CID 140867653) has the molecular formula C22H21F2N3O3 and a molecular weight of 413.42 g/mol. Its IUPAC name is propan-2-yl 6-(3,4-difluorobenzoyl)-2-isocyano-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-(3,4-difluorobenzoyl)-2-isocyano-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylate
PubChem CID140867653
Molecular FormulaC22H21F2N3O3
Molecular Weight413.42 g/mol
Exact Mass413.16
IUPAC Namepropan-2-yl 6-(3,4-difluorobenzoyl)-2-isocyano-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylate
SMILES[C-]#[N+]c1cc2c([nH]1)C(C(=O)OC(C)C)=CN(C(=O)c1ccc(F)c(F)c1)CC2(C)C
InChIInChI=1S/C22H21F2N3O3/c1-12(2)30-21(29)14-10-27(20(28)13-6-7-16(23)17(24)8-13)11-22(3,4)15-9-18(25-5)26-19(14)15/h6-10,12,26H,11H2,1-4H3
InChIKeyWMLFQVLVVHOGTF-UHFFFAOYSA-N
XLogP4.57
TPSA66.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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 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 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
6-(3,4-difluorobenzoyl)-2-ethoxycarbonyl-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylic acid
CID 150662502
propan-2-yl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
CID 121350826
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
propan-2-yl 3-(3,4-difluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 58171806
propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-1,2,4,4-tetramethyl-5H-pyrrolo[2,3-d]azepine-8-carboxylate
CID 159258001
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 3-(3-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 24745274
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-(4-hydroxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 45104637

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-(3,4-difluorobenzoyl)-2-isocyano-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylate?
The IUPAC name of propan-2-yl 6-(3,4-difluorobenzoyl)-2-isocyano-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylate (CID 140867653) is propan-2-yl 6-(3,4-difluorobenzoyl)-2-isocyano-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylate.
What is the SMILES notation for propan-2-yl 6-(3,4-difluorobenzoyl)-2-isocyano-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylate?
The canonical SMILES for propan-2-yl 6-(3,4-difluorobenzoyl)-2-isocyano-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylate is [C-]#[N+]c1cc2c([nH]1)C(C(=O)OC(C)C)=CN(C(=O)c1ccc(F)c(F)c1)CC2(C)C.
What is the InChIKey of propan-2-yl 6-(3,4-difluorobenzoyl)-2-isocyano-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylate?
The InChIKey is WMLFQVLVVHOGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3/c1-12(2)30-21(29)14-10-27(20(28)13-6-7-16(23)17(24)8-13)11-22(3,4)15-9-18(25-5)26-19(14)15/h6-10,12,26H,11H2,1-4H3.
What are the key properties of propan-2-yl 6-(3,4-difluorobenzoyl)-2-isocyano-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylate?
propan-2-yl 6-(3,4-difluorobenzoyl)-2-isocyano-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylate has a molecular weight of 413.42 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-(3,4-difluorobenzoyl)-2-isocyano-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylate is sourced from PubChem (CID 140867653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).