propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-1,3,4,4-tetramethyl-5H-pyrrolo[2,3-d]azepine-8-carboxylate

C24H29FN2O3 — CID 159747586

IUPACpropan-2-yl 6-(4-fluoro-3-methylbenzoyl)-1,3,4,4-tetramethyl-5H-pyrrolo[2,3-d]azepine-8-carboxylate
SMILESCc1cc(C(=O)N2C=C(C(=O)OC(C)C)c3c(c(C)cn3C)C(C)(C)C2)ccc1F
InChIInChI=1S/C24H29FN2O3/c1-14(2)30-23(29)18-12-27(22(28)17-8-9-19(25)15(3)10-17)13-24(5,6)20-16(4)11-26(7)21(18)20/h8-12,14H,13H2,1-7H3
InChIKeyRXHQNFDIRMOHHM-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.51
Rot. Bonds3

About propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-1,3,4,4-tetramethyl-5H-pyrrolo[2,3-d]azepine-8-carboxylate

propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-1,3,4,4-tetramethyl-5H-pyrrolo[2,3-d]azepine-8-carboxylate (PubChem CID 159747586) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-1,3,4,4-tetramethyl-5H-pyrrolo[2,3-d]azepine-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-(4-fluoro-3-methylbenzoyl)-1,3,4,4-tetramethyl-5H-pyrrolo[2,3-d]azepine-8-carboxylate
PubChem CID159747586
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Namepropan-2-yl 6-(4-fluoro-3-methylbenzoyl)-1,3,4,4-tetramethyl-5H-pyrrolo[2,3-d]azepine-8-carboxylate
SMILESCc1cc(C(=O)N2C=C(C(=O)OC(C)C)c3c(c(C)cn3C)C(C)(C)C2)ccc1F
InChIInChI=1S/C24H29FN2O3/c1-14(2)30-23(29)18-12-27(22(28)17-8-9-19(25)15(3)10-17)13-24(5,6)20-16(4)11-26(7)21(18)20/h8-12,14H,13H2,1-7H3
InChIKeyRXHQNFDIRMOHHM-UHFFFAOYSA-N
XLogP4.51
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-1,2,4,4-tetramethyl-5H-pyrrolo[2,3-d]azepine-8-carboxylate
CID 159258001
propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,4,4-trimethyl-5H-[1,2]thiazolo[4,5-d]azepine-8-carboxylate
CID 160570003
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 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 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
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 3-(4-hydroxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 45104637
propan-2-yl 6-(3-fluorobenzoyl)-3-(2-methoxyethyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
CID 121358881

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-1,3,4,4-tetramethyl-5H-pyrrolo[2,3-d]azepine-8-carboxylate?
The IUPAC name of propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-1,3,4,4-tetramethyl-5H-pyrrolo[2,3-d]azepine-8-carboxylate (CID 159747586) is propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-1,3,4,4-tetramethyl-5H-pyrrolo[2,3-d]azepine-8-carboxylate.
What is the SMILES notation for propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-1,3,4,4-tetramethyl-5H-pyrrolo[2,3-d]azepine-8-carboxylate?
The canonical SMILES for propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-1,3,4,4-tetramethyl-5H-pyrrolo[2,3-d]azepine-8-carboxylate is Cc1cc(C(=O)N2C=C(C(=O)OC(C)C)c3c(c(C)cn3C)C(C)(C)C2)ccc1F.
What is the InChIKey of propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-1,3,4,4-tetramethyl-5H-pyrrolo[2,3-d]azepine-8-carboxylate?
The InChIKey is RXHQNFDIRMOHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-14(2)30-23(29)18-12-27(22(28)17-8-9-19(25)15(3)10-17)13-24(5,6)20-16(4)11-26(7)21(18)20/h8-12,14H,13H2,1-7H3.
What are the key properties of propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-1,3,4,4-tetramethyl-5H-pyrrolo[2,3-d]azepine-8-carboxylate?
propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-1,3,4,4-tetramethyl-5H-pyrrolo[2,3-d]azepine-8-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-1,3,4,4-tetramethyl-5H-pyrrolo[2,3-d]azepine-8-carboxylate is sourced from PubChem (CID 159747586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).