N-benzyl-4-(2-fluorophenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

C26H22FN3O2S — CID 71219705

IUPACN-benzyl-4-(2-fluorophenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCn1c2c(c3ccccc31)C(C(=O)NCc1ccccc1)N(c1ccccc1F)C(=O)CS2
InChIInChI=1S/C26H22FN3O2S/c1-29-20-13-7-5-11-18(20)23-24(25(32)28-15-17-9-3-2-4-10-17)30(22(31)16-33-26(23)29)21-14-8-6-12-19(21)27/h2-14,24H,15-16H2,1H3,(H,28,32)
InChIKeyAKGLUUWRMNDJGF-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.81
Rot. Bonds4

About N-benzyl-4-(2-fluorophenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

N-benzyl-4-(2-fluorophenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 71219705) has the molecular formula C26H22FN3O2S and a molecular weight of 459.55 g/mol. Its IUPAC name is N-benzyl-4-(2-fluorophenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(2-fluorophenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID71219705
Molecular FormulaC26H22FN3O2S
Molecular Weight459.55 g/mol
Exact Mass459.14
IUPAC NameN-benzyl-4-(2-fluorophenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCn1c2c(c3ccccc31)C(C(=O)NCc1ccccc1)N(c1ccccc1F)C(=O)CS2
InChIInChI=1S/C26H22FN3O2S/c1-29-20-13-7-5-11-18(20)23-24(25(32)28-15-17-9-3-2-4-10-17)30(22(31)16-33-26(23)29)21-14-8-6-12-19(21)27/h2-14,24H,15-16H2,1H3,(H,28,32)
InChIKeyAKGLUUWRMNDJGF-UHFFFAOYSA-N
XLogP4.81
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2-fluorophenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of N-benzyl-4-(2-fluorophenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 71219705) is N-benzyl-4-(2-fluorophenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for N-benzyl-4-(2-fluorophenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for N-benzyl-4-(2-fluorophenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is Cn1c2c(c3ccccc31)C(C(=O)NCc1ccccc1)N(c1ccccc1F)C(=O)CS2.
What is the InChIKey of N-benzyl-4-(2-fluorophenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is AKGLUUWRMNDJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2S/c1-29-20-13-7-5-11-18(20)23-24(25(32)28-15-17-9-3-2-4-10-17)30(22(31)16-33-26(23)29)21-14-8-6-12-19(21)27/h2-14,24H,15-16H2,1H3,(H,28,32).
What are the key properties of N-benzyl-4-(2-fluorophenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
N-benzyl-4-(2-fluorophenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2-fluorophenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 71219705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).