N-(3,4-difluoro-5-phosphanylphenyl)-3-[3-(4-fluorophenyl)propyl]-1-imino-7-methyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

C24H26F3N4OPS — CID 146608746

IUPACN-(3,4-difluoro-5-phosphanylphenyl)-3-[3-(4-fluorophenyl)propyl]-1-imino-7-methyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]/N=S1\NC(CCCc2ccc(F)cc2)CCc2c1cn(C)c2C(=O)Nc1cc(F)c(F)c(P)c1
InChIInChI=1S/C24H26F3N4OPS/c1-31-13-21-18(23(31)24(32)29-17-11-19(26)22(27)20(33)12-17)10-9-16(30-34(21)28)4-2-3-14-5-7-15(25)8-6-14/h5-8,11-13,16H,2-4,9-10,33H2,1H3,(H2,28,30)(H,29,32)
InChIKeyKCWAXXNOAUTJSI-UHFFFAOYSA-N
MW506.53 g/mol
LogP4.78
Rot. Bonds6

About N-(3,4-difluoro-5-phosphanylphenyl)-3-[3-(4-fluorophenyl)propyl]-1-imino-7-methyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

N-(3,4-difluoro-5-phosphanylphenyl)-3-[3-(4-fluorophenyl)propyl]-1-imino-7-methyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 146608746) has the molecular formula C24H26F3N4OPS and a molecular weight of 506.53 g/mol. Its IUPAC name is N-(3,4-difluoro-5-phosphanylphenyl)-3-[3-(4-fluorophenyl)propyl]-1-imino-7-methyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluoro-5-phosphanylphenyl)-3-[3-(4-fluorophenyl)propyl]-1-imino-7-methyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID146608746
Molecular FormulaC24H26F3N4OPS
Molecular Weight506.53 g/mol
Exact Mass506.15
IUPAC NameN-(3,4-difluoro-5-phosphanylphenyl)-3-[3-(4-fluorophenyl)propyl]-1-imino-7-methyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]/N=S1\NC(CCCc2ccc(F)cc2)CCc2c1cn(C)c2C(=O)Nc1cc(F)c(F)c(P)c1
InChIInChI=1S/C24H26F3N4OPS/c1-31-13-21-18(23(31)24(32)29-17-11-19(26)22(27)20(33)12-17)10-9-16(30-34(21)28)4-2-3-14-5-7-15(25)8-6-14/h5-8,11-13,16H,2-4,9-10,33H2,1H3,(H2,28,30)(H,29,32)
InChIKeyKCWAXXNOAUTJSI-UHFFFAOYSA-N
XLogP4.78
TPSA69.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluoro-5-phosphanylphenyl)-3-[3-(4-fluorophenyl)propyl]-1-imino-7-methyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The IUPAC name of N-(3,4-difluoro-5-phosphanylphenyl)-3-[3-(4-fluorophenyl)propyl]-1-imino-7-methyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 146608746) is N-(3,4-difluoro-5-phosphanylphenyl)-3-[3-(4-fluorophenyl)propyl]-1-imino-7-methyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.
What is the SMILES notation for N-(3,4-difluoro-5-phosphanylphenyl)-3-[3-(4-fluorophenyl)propyl]-1-imino-7-methyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The canonical SMILES for N-(3,4-difluoro-5-phosphanylphenyl)-3-[3-(4-fluorophenyl)propyl]-1-imino-7-methyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is [H]/N=S1\NC(CCCc2ccc(F)cc2)CCc2c1cn(C)c2C(=O)Nc1cc(F)c(F)c(P)c1.
What is the InChIKey of N-(3,4-difluoro-5-phosphanylphenyl)-3-[3-(4-fluorophenyl)propyl]-1-imino-7-methyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The InChIKey is KCWAXXNOAUTJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N4OPS/c1-31-13-21-18(23(31)24(32)29-17-11-19(26)22(27)20(33)12-17)10-9-16(30-34(21)28)4-2-3-14-5-7-15(25)8-6-14/h5-8,11-13,16H,2-4,9-10,33H2,1H3,(H2,28,30)(H,29,32).
What are the key properties of N-(3,4-difluoro-5-phosphanylphenyl)-3-[3-(4-fluorophenyl)propyl]-1-imino-7-methyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
N-(3,4-difluoro-5-phosphanylphenyl)-3-[3-(4-fluorophenyl)propyl]-1-imino-7-methyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 506.53 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluoro-5-phosphanylphenyl)-3-[3-(4-fluorophenyl)propyl]-1-imino-7-methyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 146608746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).