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

C25H26F2N2O4 — CID 144922616

IUPACpropan-2-yl 3-(3,4-difluorobenzoyl)-2-hydroxy-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)C(O)C(C)(C)C2c3ccccc3NC12
InChIInChI=1S/C25H26F2N2O4/c1-13(2)33-23(31)16-12-29(22(30)14-9-10-17(26)18(27)11-14)24(32)25(3,4)20-15-7-5-6-8-19(15)28-21(16)20/h5-13,20-21,24,28,32H,1-4H3
InChIKeyKKGIDQWZDZGVHG-UHFFFAOYSA-N
MW456.49 g/mol
LogP4.18
Rot. Bonds3

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

propan-2-yl 3-(3,4-difluorobenzoyl)-2-hydroxy-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 144922616) has the molecular formula C25H26F2N2O4 and a molecular weight of 456.49 g/mol. Its IUPAC name is propan-2-yl 3-(3,4-difluorobenzoyl)-2-hydroxy-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(3,4-difluorobenzoyl)-2-hydroxy-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate
PubChem CID144922616
Molecular FormulaC25H26F2N2O4
Molecular Weight456.49 g/mol
Exact Mass456.19
IUPAC Namepropan-2-yl 3-(3,4-difluorobenzoyl)-2-hydroxy-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)C(O)C(C)(C)C2c3ccccc3NC12
InChIInChI=1S/C25H26F2N2O4/c1-13(2)33-23(31)16-12-29(22(30)14-9-10-17(26)18(27)11-14)24(32)25(3,4)20-15-7-5-6-8-19(15)28-21(16)20/h5-13,20-21,24,28,32H,1-4H3
InChIKeyKKGIDQWZDZGVHG-UHFFFAOYSA-N
XLogP4.18
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(3,4-difluorobenzoyl)-2-hydroxy-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)-2-hydroxy-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate (CID 144922616) is propan-2-yl 3-(3,4-difluorobenzoyl)-2-hydroxy-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)-2-hydroxy-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)-2-hydroxy-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)C(O)C(C)(C)C2c3ccccc3NC12.
What is the InChIKey of propan-2-yl 3-(3,4-difluorobenzoyl)-2-hydroxy-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is KKGIDQWZDZGVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O4/c1-13(2)33-23(31)16-12-29(22(30)14-9-10-17(26)18(27)11-14)24(32)25(3,4)20-15-7-5-6-8-19(15)28-21(16)20/h5-13,20-21,24,28,32H,1-4H3.
What are the key properties of propan-2-yl 3-(3,4-difluorobenzoyl)-2-hydroxy-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate?
propan-2-yl 3-(3,4-difluorobenzoyl)-2-hydroxy-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 456.49 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(3,4-difluorobenzoyl)-2-hydroxy-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 144922616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).