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

C26H22FN3O3S — CID 143131205

IUPAC4-(3-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCn1c2c(c3ccccc31)C(C(=O)NCc1ccccc1O)N(c1cccc(F)c1)C(=O)CS2
InChIInChI=1S/C26H22FN3O3S/c1-29-20-11-4-3-10-19(20)23-24(25(33)28-14-16-7-2-5-12-21(16)31)30(22(32)15-34-26(23)29)18-9-6-8-17(27)13-18/h2-13,24,31H,14-15H2,1H3,(H,28,33)
InChIKeyVDVPDMYLQXMFCV-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.52
Rot. Bonds4

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

4-(3-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 143131205) has the molecular formula C26H22FN3O3S and a molecular weight of 475.55 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound Name4-(3-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID143131205
Molecular FormulaC26H22FN3O3S
Molecular Weight475.55 g/mol
Exact Mass475.14
IUPAC Name4-(3-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCn1c2c(c3ccccc31)C(C(=O)NCc1ccccc1O)N(c1cccc(F)c1)C(=O)CS2
InChIInChI=1S/C26H22FN3O3S/c1-29-20-11-4-3-10-19(20)23-24(25(33)28-14-16-7-2-5-12-21(16)31)30(22(32)15-34-26(23)29)18-9-6-8-17(27)13-18/h2-13,24,31H,14-15H2,1H3,(H,28,33)
InChIKeyVDVPDMYLQXMFCV-UHFFFAOYSA-N
XLogP4.52
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of 4-(3-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 143131205) is 4-(3-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for 4-(3-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for 4-(3-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is Cn1c2c(c3ccccc31)C(C(=O)NCc1ccccc1O)N(c1cccc(F)c1)C(=O)CS2.
What is the InChIKey of 4-(3-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is VDVPDMYLQXMFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3S/c1-29-20-11-4-3-10-19(20)23-24(25(33)28-14-16-7-2-5-12-21(16)31)30(22(32)15-34-26(23)29)18-9-6-8-17(27)13-18/h2-13,24,31H,14-15H2,1H3,(H,28,33).
What are the key properties of 4-(3-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
4-(3-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 475.55 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 143131205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).