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

C24H26FN3O3S — CID 92749297

IUPAC(5S)-N-[(4-fluorophenyl)methyl]-4-(3-methoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCOCCCN1C(=O)CSc2c(c3ccccc3n2C)[C@H]1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C24H26FN3O3S/c1-27-19-7-4-3-6-18(19)21-22(23(30)26-14-16-8-10-17(25)11-9-16)28(12-5-13-31-2)20(29)15-32-24(21)27/h3-4,6-11,22H,5,12-15H2,1-2H3,(H,26,30)/t22-/m0/s1
InChIKeyZMITXPNMUNFEOH-QFIPXVFZSA-N
MW455.56 g/mol
LogP3.65
Rot. Bonds7

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

(5S)-N-[(4-fluorophenyl)methyl]-4-(3-methoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 92749297) has the molecular formula C24H26FN3O3S and a molecular weight of 455.56 g/mol. Its IUPAC name is (5S)-N-[(4-fluorophenyl)methyl]-4-(3-methoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(4-fluorophenyl)methyl]-4-(3-methoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID92749297
Molecular FormulaC24H26FN3O3S
Molecular Weight455.56 g/mol
Exact Mass455.17
IUPAC Name(5S)-N-[(4-fluorophenyl)methyl]-4-(3-methoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCOCCCN1C(=O)CSc2c(c3ccccc3n2C)[C@H]1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C24H26FN3O3S/c1-27-19-7-4-3-6-18(19)21-22(23(30)26-14-16-8-10-17(25)11-9-16)28(12-5-13-31-2)20(29)15-32-24(21)27/h3-4,6-11,22H,5,12-15H2,1-2H3,(H,26,30)/t22-/m0/s1
InChIKeyZMITXPNMUNFEOH-QFIPXVFZSA-N
XLogP3.65
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.65
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 (5S)-N-[(4-fluorophenyl)methyl]-4-(3-methoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of (5S)-N-[(4-fluorophenyl)methyl]-4-(3-methoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 92749297) is (5S)-N-[(4-fluorophenyl)methyl]-4-(3-methoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for (5S)-N-[(4-fluorophenyl)methyl]-4-(3-methoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for (5S)-N-[(4-fluorophenyl)methyl]-4-(3-methoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is COCCCN1C(=O)CSc2c(c3ccccc3n2C)[C@H]1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (5S)-N-[(4-fluorophenyl)methyl]-4-(3-methoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is ZMITXPNMUNFEOH-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26FN3O3S/c1-27-19-7-4-3-6-18(19)21-22(23(30)26-14-16-8-10-17(25)11-9-16)28(12-5-13-31-2)20(29)15-32-24(21)27/h3-4,6-11,22H,5,12-15H2,1-2H3,(H,26,30)/t22-/m0/s1.
What are the key properties of (5S)-N-[(4-fluorophenyl)methyl]-4-(3-methoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
(5S)-N-[(4-fluorophenyl)methyl]-4-(3-methoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(4-fluorophenyl)methyl]-4-(3-methoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 92749297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).