2-[(5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]-5-methyl-1,3-oxazole

C22H23F2N3O — CID 152919648

IUPAC2-[(5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]-5-methyl-1,3-oxazole
SMILESCc1cnc([C@@]2(C)CC[C@H](C(C)C)c3cc(-c4c(F)cccc4F)nnc32)o1
InChIInChI=1S/C22H23F2N3O/c1-12(2)14-8-9-22(4,21-25-11-13(3)28-21)20-15(14)10-18(26-27-20)19-16(23)6-5-7-17(19)24/h5-7,10-12,14H,8-9H2,1-4H3/t14-,22+/m1/s1
InChIKeyUIUXDJBEIPZNNI-PEBXRYMYSA-N
MW383.44 g/mol
LogP5.56
Rot. Bonds3

About 2-[(5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]-5-methyl-1,3-oxazole

2-[(5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]-5-methyl-1,3-oxazole (PubChem CID 152919648) has the molecular formula C22H23F2N3O and a molecular weight of 383.44 g/mol. Its IUPAC name is 2-[(5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-[(5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]-5-methyl-1,3-oxazole
PubChem CID152919648
Molecular FormulaC22H23F2N3O
Molecular Weight383.44 g/mol
Exact Mass383.18
IUPAC Name2-[(5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]-5-methyl-1,3-oxazole
SMILESCc1cnc([C@@]2(C)CC[C@H](C(C)C)c3cc(-c4c(F)cccc4F)nnc32)o1
InChIInChI=1S/C22H23F2N3O/c1-12(2)14-8-9-22(4,21-25-11-13(3)28-21)20-15(14)10-18(26-27-20)19-16(23)6-5-7-17(19)24/h5-7,10-12,14H,8-9H2,1-4H3/t14-,22+/m1/s1
InChIKeyUIUXDJBEIPZNNI-PEBXRYMYSA-N
XLogP5.56
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.44
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]-5-methyl-1,3-oxazole with MolForge

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Related Compounds

2-(difluoromethyl)-5-[(5S,8S)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]-1,3,4-oxadiazole
CID 118071427
(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine
CID 122683453
5-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-methyl-1,3-oxazole
CID 118044833
(1R,8S)-5-(2,6-difluorophenyl)-1-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane
CID 159218815
2-[[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methoxy]-5-methyl-1,3,4-oxadiazole
CID 118044896
4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-5-methyl-1,3-oxazole
CID 118044533
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyridin-2-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 140673440
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyridin-2-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 118044996
methyl (5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazine-9-carboxylate
CID 163854216
(8R)-5-(2,6-difluorophenyl)-1-(5-fluoro-3-pyridinyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135297867
(1S,8R)-5-(2,6-difluorophenyl)-1-(isocyanomethyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 140845490
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyrimidin-4-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135288053

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]-5-methyl-1,3-oxazole?
The IUPAC name of 2-[(5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]-5-methyl-1,3-oxazole (CID 152919648) is 2-[(5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]-5-methyl-1,3-oxazole.
What is the SMILES notation for 2-[(5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]-5-methyl-1,3-oxazole?
The canonical SMILES for 2-[(5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]-5-methyl-1,3-oxazole is Cc1cnc([C@@]2(C)CC[C@H](C(C)C)c3cc(-c4c(F)cccc4F)nnc32)o1.
What is the InChIKey of 2-[(5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]-5-methyl-1,3-oxazole?
The InChIKey is UIUXDJBEIPZNNI-PEBXRYMYSA-N. The full InChI is InChI=1S/C22H23F2N3O/c1-12(2)14-8-9-22(4,21-25-11-13(3)28-21)20-15(14)10-18(26-27-20)19-16(23)6-5-7-17(19)24/h5-7,10-12,14H,8-9H2,1-4H3/t14-,22+/m1/s1.
What are the key properties of 2-[(5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]-5-methyl-1,3-oxazole?
2-[(5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]-5-methyl-1,3-oxazole has a molecular weight of 383.44 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]-5-methyl-1,3-oxazole is sourced from PubChem (CID 152919648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).