7-cyclopropyl-6-[4-[(2,6-difluorophenyl)methylamino]phenyl]-3-methyl-1,3-benzoxazol-2-one

C24H20F2N2O2 — CID 121349137

IUPAC7-cyclopropyl-6-[4-[(2,6-difluorophenyl)methylamino]phenyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2c(C3CC3)c(-c3ccc(NCc4c(F)cccc4F)cc3)ccc21
InChIInChI=1S/C24H20F2N2O2/c1-28-21-12-11-17(22(15-5-6-15)23(21)30-24(28)29)14-7-9-16(10-8-14)27-13-18-19(25)3-2-4-20(18)26/h2-4,7-12,15,27H,5-6,13H2,1H3
InChIKeyHPWWBPQOFKZCPT-UHFFFAOYSA-N
MW406.43 g/mol
LogP5.57
Rot. Bonds5

About 7-cyclopropyl-6-[4-[(2,6-difluorophenyl)methylamino]phenyl]-3-methyl-1,3-benzoxazol-2-one

7-cyclopropyl-6-[4-[(2,6-difluorophenyl)methylamino]phenyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 121349137) has the molecular formula C24H20F2N2O2 and a molecular weight of 406.43 g/mol. Its IUPAC name is 7-cyclopropyl-6-[4-[(2,6-difluorophenyl)methylamino]phenyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-cyclopropyl-6-[4-[(2,6-difluorophenyl)methylamino]phenyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID121349137
Molecular FormulaC24H20F2N2O2
Molecular Weight406.43 g/mol
Exact Mass406.15
IUPAC Name7-cyclopropyl-6-[4-[(2,6-difluorophenyl)methylamino]phenyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2c(C3CC3)c(-c3ccc(NCc4c(F)cccc4F)cc3)ccc21
InChIInChI=1S/C24H20F2N2O2/c1-28-21-12-11-17(22(15-5-6-15)23(21)30-24(28)29)14-7-9-16(10-8-14)27-13-18-19(25)3-2-4-20(18)26/h2-4,7-12,15,27H,5-6,13H2,1H3
InChIKeyHPWWBPQOFKZCPT-UHFFFAOYSA-N
XLogP5.57
TPSA47.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-6-[4-[(2,6-difluorophenyl)methylamino]phenyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 7-cyclopropyl-6-[4-[(2,6-difluorophenyl)methylamino]phenyl]-3-methyl-1,3-benzoxazol-2-one (CID 121349137) is 7-cyclopropyl-6-[4-[(2,6-difluorophenyl)methylamino]phenyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-cyclopropyl-6-[4-[(2,6-difluorophenyl)methylamino]phenyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 7-cyclopropyl-6-[4-[(2,6-difluorophenyl)methylamino]phenyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2c(C3CC3)c(-c3ccc(NCc4c(F)cccc4F)cc3)ccc21.
What is the InChIKey of 7-cyclopropyl-6-[4-[(2,6-difluorophenyl)methylamino]phenyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is HPWWBPQOFKZCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O2/c1-28-21-12-11-17(22(15-5-6-15)23(21)30-24(28)29)14-7-9-16(10-8-14)27-13-18-19(25)3-2-4-20(18)26/h2-4,7-12,15,27H,5-6,13H2,1H3.
What are the key properties of 7-cyclopropyl-6-[4-[(2,6-difluorophenyl)methylamino]phenyl]-3-methyl-1,3-benzoxazol-2-one?
7-cyclopropyl-6-[4-[(2,6-difluorophenyl)methylamino]phenyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 406.43 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-6-[4-[(2,6-difluorophenyl)methylamino]phenyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 121349137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).