propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate

C25H26F2N2O3 — CID 70972431

IUPACpropan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)C2c3ccccc3NC12
InChIInChI=1S/C25H26F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,21-22,28H,13H2,1-4H3
InChIKeyLZXWLIUKTFUANM-UHFFFAOYSA-N
MW440.49 g/mol
LogP4.86
Rot. Bonds3

About propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate

propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 70972431) has the molecular formula C25H26F2N2O3 and a molecular weight of 440.49 g/mol. Its IUPAC name is propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate
PubChem CID70972431
Molecular FormulaC25H26F2N2O3
Molecular Weight440.49 g/mol
Exact Mass440.19
IUPAC Namepropan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)C2c3ccccc3NC12
InChIInChI=1S/C25H26F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,21-22,28H,13H2,1-4H3
InChIKeyLZXWLIUKTFUANM-UHFFFAOYSA-N
XLogP4.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate (CID 70972431) is propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate is CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)C2c3ccccc3NC12.
What is the InChIKey of propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is LZXWLIUKTFUANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,21-22,28H,13H2,1-4H3.
What are the key properties of propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate?
propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 440.49 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 70972431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).