6,8-difluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-3-methyl-1H-isochromene-4-carboxamide

C22H18F3NO3 — CID 91539105

IUPAC6,8-difluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-3-methyl-1H-isochromene-4-carboxamide
SMILESCC1=C(C(=O)N[C@H](c2cccc(F)c2)C2CCC2=O)c2cc(F)cc(F)c2CO1
InChIInChI=1S/C22H18F3NO3/c1-11-20(16-8-14(24)9-18(25)17(16)10-29-11)22(28)26-21(15-5-6-19(15)27)12-3-2-4-13(23)7-12/h2-4,7-9,15,21H,5-6,10H2,1H3,(H,26,28)/t15?,21-/m1/s1
InChIKeyNHUITDOEDZZMFO-MZVUKIKXSA-N
MW401.38 g/mol
LogP4.20
Rot. Bonds4

About 6,8-difluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-3-methyl-1H-isochromene-4-carboxamide

6,8-difluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-3-methyl-1H-isochromene-4-carboxamide (PubChem CID 91539105) has the molecular formula C22H18F3NO3 and a molecular weight of 401.38 g/mol. Its IUPAC name is 6,8-difluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-3-methyl-1H-isochromene-4-carboxamide.

Molecular Properties

Compound Name6,8-difluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-3-methyl-1H-isochromene-4-carboxamide
PubChem CID91539105
Molecular FormulaC22H18F3NO3
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Name6,8-difluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-3-methyl-1H-isochromene-4-carboxamide
SMILESCC1=C(C(=O)N[C@H](c2cccc(F)c2)C2CCC2=O)c2cc(F)cc(F)c2CO1
InChIInChI=1S/C22H18F3NO3/c1-11-20(16-8-14(24)9-18(25)17(16)10-29-11)22(28)26-21(15-5-6-19(15)27)12-3-2-4-13(23)7-12/h2-4,7-9,15,21H,5-6,10H2,1H3,(H,26,28)/t15?,21-/m1/s1
InChIKeyNHUITDOEDZZMFO-MZVUKIKXSA-N
XLogP4.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-3-methyl-1H-isochromene-4-carboxamide?
The IUPAC name of 6,8-difluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-3-methyl-1H-isochromene-4-carboxamide (CID 91539105) is 6,8-difluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-3-methyl-1H-isochromene-4-carboxamide.
What is the SMILES notation for 6,8-difluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-3-methyl-1H-isochromene-4-carboxamide?
The canonical SMILES for 6,8-difluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-3-methyl-1H-isochromene-4-carboxamide is CC1=C(C(=O)N[C@H](c2cccc(F)c2)C2CCC2=O)c2cc(F)cc(F)c2CO1.
What is the InChIKey of 6,8-difluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-3-methyl-1H-isochromene-4-carboxamide?
The InChIKey is NHUITDOEDZZMFO-MZVUKIKXSA-N. The full InChI is InChI=1S/C22H18F3NO3/c1-11-20(16-8-14(24)9-18(25)17(16)10-29-11)22(28)26-21(15-5-6-19(15)27)12-3-2-4-13(23)7-12/h2-4,7-9,15,21H,5-6,10H2,1H3,(H,26,28)/t15?,21-/m1/s1.
What are the key properties of 6,8-difluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-3-methyl-1H-isochromene-4-carboxamide?
6,8-difluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-3-methyl-1H-isochromene-4-carboxamide has a molecular weight of 401.38 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-3-methyl-1H-isochromene-4-carboxamide is sourced from PubChem (CID 91539105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).