3-(3,4-difluorophenyl)-5-[(3-prop-2-ynoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine

C22H18F2N2O2 — CID 16673917

IUPAC3-(3,4-difluorophenyl)-5-[(3-prop-2-ynoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
SMILESC#CCOc1cccc(CN2CCc3onc(-c4ccc(F)c(F)c4)c3C2)c1
InChIInChI=1S/C22H18F2N2O2/c1-2-10-27-17-5-3-4-15(11-17)13-26-9-8-21-18(14-26)22(25-28-21)16-6-7-19(23)20(24)12-16/h1,3-7,11-12H,8-10,13-14H2
InChIKeyQTPXQPWVRRSAKP-UHFFFAOYSA-N
MW380.39 g/mol
LogP4.19
Rot. Bonds5

About 3-(3,4-difluorophenyl)-5-[(3-prop-2-ynoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine

3-(3,4-difluorophenyl)-5-[(3-prop-2-ynoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine (PubChem CID 16673917) has the molecular formula C22H18F2N2O2 and a molecular weight of 380.39 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-5-[(3-prop-2-ynoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-5-[(3-prop-2-ynoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
PubChem CID16673917
Molecular FormulaC22H18F2N2O2
Molecular Weight380.39 g/mol
Exact Mass380.13
IUPAC Name3-(3,4-difluorophenyl)-5-[(3-prop-2-ynoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
SMILESC#CCOc1cccc(CN2CCc3onc(-c4ccc(F)c(F)c4)c3C2)c1
InChIInChI=1S/C22H18F2N2O2/c1-2-10-27-17-5-3-4-15(11-17)13-26-9-8-21-18(14-26)22(25-28-21)16-6-7-19(23)20(24)12-16/h1,3-7,11-12H,8-10,13-14H2
InChIKeyQTPXQPWVRRSAKP-UHFFFAOYSA-N
XLogP4.19
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-5-[(3-prop-2-ynoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine?
The IUPAC name of 3-(3,4-difluorophenyl)-5-[(3-prop-2-ynoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine (CID 16673917) is 3-(3,4-difluorophenyl)-5-[(3-prop-2-ynoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine.
What is the SMILES notation for 3-(3,4-difluorophenyl)-5-[(3-prop-2-ynoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine?
The canonical SMILES for 3-(3,4-difluorophenyl)-5-[(3-prop-2-ynoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine is C#CCOc1cccc(CN2CCc3onc(-c4ccc(F)c(F)c4)c3C2)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)-5-[(3-prop-2-ynoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine?
The InChIKey is QTPXQPWVRRSAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O2/c1-2-10-27-17-5-3-4-15(11-17)13-26-9-8-21-18(14-26)22(25-28-21)16-6-7-19(23)20(24)12-16/h1,3-7,11-12H,8-10,13-14H2.
What are the key properties of 3-(3,4-difluorophenyl)-5-[(3-prop-2-ynoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine?
3-(3,4-difluorophenyl)-5-[(3-prop-2-ynoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine has a molecular weight of 380.39 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-5-[(3-prop-2-ynoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine is sourced from PubChem (CID 16673917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).