3-(2,3-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid

C25H24F2N2O4 — CID 69177927

IUPAC3-(2,3-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
SMILESCC(C)C1N(C(=O)c2cccc(F)c2F)C=C(C(=O)O)c2[nH]c3cc(O)ccc3c2C1(C)C
InChIInChI=1S/C25H24F2N2O4/c1-12(2)22-25(3,4)19-14-9-8-13(30)10-18(14)28-21(19)16(24(32)33)11-29(22)23(31)15-6-5-7-17(26)20(15)27/h5-12,22,28,30H,1-4H3,(H,32,33)
InChIKeyIAHFTDNNDBTQKU-UHFFFAOYSA-N
MW454.47 g/mol
LogP5.04
Rot. Bonds3

About 3-(2,3-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid

3-(2,3-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid (PubChem CID 69177927) has the molecular formula C25H24F2N2O4 and a molecular weight of 454.47 g/mol. Its IUPAC name is 3-(2,3-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
PubChem CID69177927
Molecular FormulaC25H24F2N2O4
Molecular Weight454.47 g/mol
Exact Mass454.17
IUPAC Name3-(2,3-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
SMILESCC(C)C1N(C(=O)c2cccc(F)c2F)C=C(C(=O)O)c2[nH]c3cc(O)ccc3c2C1(C)C
InChIInChI=1S/C25H24F2N2O4/c1-12(2)22-25(3,4)19-14-9-8-13(30)10-18(14)28-21(19)16(24(32)33)11-29(22)23(31)15-6-5-7-17(26)20(15)27/h5-12,22,28,30H,1-4H3,(H,32,33)
InChIKeyIAHFTDNNDBTQKU-UHFFFAOYSA-N
XLogP5.04
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.47
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
The IUPAC name of 3-(2,3-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid (CID 69177927) is 3-(2,3-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid.
What is the SMILES notation for 3-(2,3-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
The canonical SMILES for 3-(2,3-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid is CC(C)C1N(C(=O)c2cccc(F)c2F)C=C(C(=O)O)c2[nH]c3cc(O)ccc3c2C1(C)C.
What is the InChIKey of 3-(2,3-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
The InChIKey is IAHFTDNNDBTQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2O4/c1-12(2)22-25(3,4)19-14-9-8-13(30)10-18(14)28-21(19)16(24(32)33)11-29(22)23(31)15-6-5-7-17(26)20(15)27/h5-12,22,28,30H,1-4H3,(H,32,33).
What are the key properties of 3-(2,3-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
3-(2,3-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid has a molecular weight of 454.47 g/mol, XLogP of 5.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid is sourced from PubChem (CID 69177927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).