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

C24H25F2N3O3S — CID 11605283

IUPAC4-(2,4-difluorophenyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCCOCCCNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1c1ccc(F)cc1F
InChIInChI=1S/C24H25F2N3O3S/c1-3-32-12-6-11-27-23(31)22-21-16-7-4-5-8-18(16)28(2)24(21)33-14-20(30)29(22)19-10-9-15(25)13-17(19)26/h4-5,7-10,13,22H,3,6,11-12,14H2,1-2H3,(H,27,31)
InChIKeyVTCFSTDPXOWTNP-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.18
Rot. Bonds7

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

4-(2,4-difluorophenyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 11605283) has the molecular formula C24H25F2N3O3S and a molecular weight of 473.55 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID11605283
Molecular FormulaC24H25F2N3O3S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name4-(2,4-difluorophenyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCCOCCCNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1c1ccc(F)cc1F
InChIInChI=1S/C24H25F2N3O3S/c1-3-32-12-6-11-27-23(31)22-21-16-7-4-5-8-18(16)28(2)24(21)33-14-20(30)29(22)19-10-9-15(25)13-17(19)26/h4-5,7-10,13,22H,3,6,11-12,14H2,1-2H3,(H,27,31)
InChIKeyVTCFSTDPXOWTNP-UHFFFAOYSA-N
XLogP4.18
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of 4-(2,4-difluorophenyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 11605283) is 4-(2,4-difluorophenyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for 4-(2,4-difluorophenyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for 4-(2,4-difluorophenyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is CCOCCCNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1c1ccc(F)cc1F.
What is the InChIKey of 4-(2,4-difluorophenyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is VTCFSTDPXOWTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O3S/c1-3-32-12-6-11-27-23(31)22-21-16-7-4-5-8-18(16)28(2)24(21)33-14-20(30)29(22)19-10-9-15(25)13-17(19)26/h4-5,7-10,13,22H,3,6,11-12,14H2,1-2H3,(H,27,31).
What are the key properties of 4-(2,4-difluorophenyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
4-(2,4-difluorophenyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 11605283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).