(2S)-1-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid

C21H15FN2O5 — CID 68993854

IUPAC(2S)-1-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid
SMILESO=C(O)C1=CN[C@H](C(=O)O)C(C(=O)c2ccc(F)cc2)c2c1[nH]c1ccccc21
InChIInChI=1S/C21H15FN2O5/c22-11-7-5-10(6-8-11)19(25)16-15-12-3-1-2-4-14(12)24-17(15)13(20(26)27)9-23-18(16)21(28)29/h1-9,16,18,23-24H,(H,26,27)(H,28,29)/t16?,18-/m0/s1
InChIKeyONOPKLTVAKTMQL-DAFXYXGESA-N
MW394.36 g/mol
LogP2.76
Rot. Bonds4

About (2S)-1-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid

(2S)-1-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid (PubChem CID 68993854) has the molecular formula C21H15FN2O5 and a molecular weight of 394.36 g/mol. Its IUPAC name is (2S)-1-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid
PubChem CID68993854
Molecular FormulaC21H15FN2O5
Molecular Weight394.36 g/mol
Exact Mass394.10
IUPAC Name(2S)-1-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid
SMILESO=C(O)C1=CN[C@H](C(=O)O)C(C(=O)c2ccc(F)cc2)c2c1[nH]c1ccccc21
InChIInChI=1S/C21H15FN2O5/c22-11-7-5-10(6-8-11)19(25)16-15-12-3-1-2-4-14(12)24-17(15)13(20(26)27)9-23-18(16)21(28)29/h1-9,16,18,23-24H,(H,26,27)(H,28,29)/t16?,18-/m0/s1
InChIKeyONOPKLTVAKTMQL-DAFXYXGESA-N
XLogP2.76
TPSA119.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid?
The IUPAC name of (2S)-1-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid (CID 68993854) is (2S)-1-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid.
What is the SMILES notation for (2S)-1-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid?
The canonical SMILES for (2S)-1-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid is O=C(O)C1=CN[C@H](C(=O)O)C(C(=O)c2ccc(F)cc2)c2c1[nH]c1ccccc21.
What is the InChIKey of (2S)-1-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid?
The InChIKey is ONOPKLTVAKTMQL-DAFXYXGESA-N. The full InChI is InChI=1S/C21H15FN2O5/c22-11-7-5-10(6-8-11)19(25)16-15-12-3-1-2-4-14(12)24-17(15)13(20(26)27)9-23-18(16)21(28)29/h1-9,16,18,23-24H,(H,26,27)(H,28,29)/t16?,18-/m0/s1.
What are the key properties of (2S)-1-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid?
(2S)-1-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid has a molecular weight of 394.36 g/mol, XLogP of 2.76, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid is sourced from PubChem (CID 68993854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).