5-[[4-cyclopropyl-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)imidazol-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one

C21H19F2N3O2 — CID 155460389

IUPAC5-[[4-cyclopropyl-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)imidazol-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(Cn3cnc(C4CC4)c3C3C(F)=CC=CC3F)cc21
InChIInChI=1S/C21H19F2N3O2/c1-25-16-9-12(5-8-17(16)28-21(25)27)10-26-11-24-19(13-6-7-13)20(26)18-14(22)3-2-4-15(18)23/h2-5,8-9,11,13-14,18H,6-7,10H2,1H3
InChIKeyVULKBSSZXVJPNO-UHFFFAOYSA-N
MW383.40 g/mol
LogP4.10
Rot. Bonds4

About 5-[[4-cyclopropyl-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)imidazol-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one

5-[[4-cyclopropyl-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)imidazol-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 155460389) has the molecular formula C21H19F2N3O2 and a molecular weight of 383.40 g/mol. Its IUPAC name is 5-[[4-cyclopropyl-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)imidazol-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[4-cyclopropyl-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)imidazol-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID155460389
Molecular FormulaC21H19F2N3O2
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name5-[[4-cyclopropyl-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)imidazol-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(Cn3cnc(C4CC4)c3C3C(F)=CC=CC3F)cc21
InChIInChI=1S/C21H19F2N3O2/c1-25-16-9-12(5-8-17(16)28-21(25)27)10-26-11-24-19(13-6-7-13)20(26)18-14(22)3-2-4-15(18)23/h2-5,8-9,11,13-14,18H,6-7,10H2,1H3
InChIKeyVULKBSSZXVJPNO-UHFFFAOYSA-N
XLogP4.10
TPSA52.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-cyclopropyl-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)imidazol-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[4-cyclopropyl-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)imidazol-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one (CID 155460389) is 5-[[4-cyclopropyl-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)imidazol-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[4-cyclopropyl-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)imidazol-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[4-cyclopropyl-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)imidazol-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2ccc(Cn3cnc(C4CC4)c3C3C(F)=CC=CC3F)cc21.
What is the InChIKey of 5-[[4-cyclopropyl-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)imidazol-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is VULKBSSZXVJPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O2/c1-25-16-9-12(5-8-17(16)28-21(25)27)10-26-11-24-19(13-6-7-13)20(26)18-14(22)3-2-4-15(18)23/h2-5,8-9,11,13-14,18H,6-7,10H2,1H3.
What are the key properties of 5-[[4-cyclopropyl-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)imidazol-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one?
5-[[4-cyclopropyl-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)imidazol-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 383.40 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-cyclopropyl-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)imidazol-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 155460389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).