propan-2-yl 3-(3,4-difluorobenzoyl)-9-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

C25H23F3N2O3 — CID 11751452

IUPACpropan-2-yl 3-(3,4-difluorobenzoyl)-9-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccc(F)cc21
InChIInChI=1S/C25H23F3N2O3/c1-13(2)33-24(32)17-11-30(23(31)14-5-7-18(27)19(28)9-14)12-25(3,4)21-16-10-15(26)6-8-20(16)29-22(17)21/h5-11,13,29H,12H2,1-4H3
InChIKeyARRGMAZDPUJWJZ-UHFFFAOYSA-N
MW456.46 g/mol
LogP5.31
Rot. Bonds3

About propan-2-yl 3-(3,4-difluorobenzoyl)-9-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

propan-2-yl 3-(3,4-difluorobenzoyl)-9-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 11751452) has the molecular formula C25H23F3N2O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is propan-2-yl 3-(3,4-difluorobenzoyl)-9-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(3,4-difluorobenzoyl)-9-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
PubChem CID11751452
Molecular FormulaC25H23F3N2O3
Molecular Weight456.46 g/mol
Exact Mass456.17
IUPAC Namepropan-2-yl 3-(3,4-difluorobenzoyl)-9-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccc(F)cc21
InChIInChI=1S/C25H23F3N2O3/c1-13(2)33-24(32)17-11-30(23(31)14-5-7-18(27)19(28)9-14)12-25(3,4)21-16-10-15(26)6-8-20(16)29-22(17)21/h5-11,13,29H,12H2,1-4H3
InChIKeyARRGMAZDPUJWJZ-UHFFFAOYSA-N
XLogP5.31
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(3,4-difluorobenzoyl)-9-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of propan-2-yl 3-(3,4-difluorobenzoyl)-9-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (CID 11751452) is propan-2-yl 3-(3,4-difluorobenzoyl)-9-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-(3,4-difluorobenzoyl)-9-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for propan-2-yl 3-(3,4-difluorobenzoyl)-9-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccc(F)cc21.
What is the InChIKey of propan-2-yl 3-(3,4-difluorobenzoyl)-9-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is ARRGMAZDPUJWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3/c1-13(2)33-24(32)17-11-30(23(31)14-5-7-18(27)19(28)9-14)12-25(3,4)21-16-10-15(26)6-8-20(16)29-22(17)21/h5-11,13,29H,12H2,1-4H3.
What are the key properties of propan-2-yl 3-(3,4-difluorobenzoyl)-9-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
propan-2-yl 3-(3,4-difluorobenzoyl)-9-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 456.46 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(3,4-difluorobenzoyl)-9-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 11751452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).