4-(3,3-difluorocyclobutyl)-3-ethyl-5,8,8-trimethyl-5-[3-(trifluoromethyl)phenyl]-3,7,9,10-tetrahydro-2H-benzo[b][1,8]naphthyridin-6-one

C28H31F5N2O — CID 123762835

IUPAC4-(3,3-difluorocyclobutyl)-3-ethyl-5,8,8-trimethyl-5-[3-(trifluoromethyl)phenyl]-3,7,9,10-tetrahydro-2H-benzo[b][1,8]naphthyridin-6-one
SMILESCCC1CN=C2NC3=C(C(=O)CC(C)(C)C3)C(C)(c3cccc(C(F)(F)F)c3)C2=C1C1CC(F)(F)C1
InChIInChI=1S/C28H31F5N2O/c1-5-15-14-34-24-23(21(15)16-10-27(29,30)11-16)26(4,17-7-6-8-18(9-17)28(31,32)33)22-19(35-24)12-25(2,3)13-20(22)36/h6-9,15-16H,5,10-14H2,1-4H3,(H,34,35)
InChIKeyMJIRCZBPUALDOE-UHFFFAOYSA-N
MW506.56 g/mol
LogP6.99
Rot. Bonds3

About 4-(3,3-difluorocyclobutyl)-3-ethyl-5,8,8-trimethyl-5-[3-(trifluoromethyl)phenyl]-3,7,9,10-tetrahydro-2H-benzo[b][1,8]naphthyridin-6-one

4-(3,3-difluorocyclobutyl)-3-ethyl-5,8,8-trimethyl-5-[3-(trifluoromethyl)phenyl]-3,7,9,10-tetrahydro-2H-benzo[b][1,8]naphthyridin-6-one (PubChem CID 123762835) has the molecular formula C28H31F5N2O and a molecular weight of 506.56 g/mol. Its IUPAC name is 4-(3,3-difluorocyclobutyl)-3-ethyl-5,8,8-trimethyl-5-[3-(trifluoromethyl)phenyl]-3,7,9,10-tetrahydro-2H-benzo[b][1,8]naphthyridin-6-one.

Molecular Properties

Compound Name4-(3,3-difluorocyclobutyl)-3-ethyl-5,8,8-trimethyl-5-[3-(trifluoromethyl)phenyl]-3,7,9,10-tetrahydro-2H-benzo[b][1,8]naphthyridin-6-one
PubChem CID123762835
Molecular FormulaC28H31F5N2O
Molecular Weight506.56 g/mol
Exact Mass506.24
IUPAC Name4-(3,3-difluorocyclobutyl)-3-ethyl-5,8,8-trimethyl-5-[3-(trifluoromethyl)phenyl]-3,7,9,10-tetrahydro-2H-benzo[b][1,8]naphthyridin-6-one
SMILESCCC1CN=C2NC3=C(C(=O)CC(C)(C)C3)C(C)(c3cccc(C(F)(F)F)c3)C2=C1C1CC(F)(F)C1
InChIInChI=1S/C28H31F5N2O/c1-5-15-14-34-24-23(21(15)16-10-27(29,30)11-16)26(4,17-7-6-8-18(9-17)28(31,32)33)22-19(35-24)12-25(2,3)13-20(22)36/h6-9,15-16H,5,10-14H2,1-4H3,(H,34,35)
InChIKeyMJIRCZBPUALDOE-UHFFFAOYSA-N
XLogP6.99
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(3,3-difluorocyclobutyl)-3-ethyl-5,8,8-trimethyl-5-[3-(trifluoromethyl)phenyl]-3,7,9,10-tetrahydro-2H-benzo[b][1,8]naphthyridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluorocyclobutyl)-3-ethyl-5,8,8-trimethyl-5-[3-(trifluoromethyl)phenyl]-3,7,9,10-tetrahydro-2H-benzo[b][1,8]naphthyridin-6-one?
The IUPAC name of 4-(3,3-difluorocyclobutyl)-3-ethyl-5,8,8-trimethyl-5-[3-(trifluoromethyl)phenyl]-3,7,9,10-tetrahydro-2H-benzo[b][1,8]naphthyridin-6-one (CID 123762835) is 4-(3,3-difluorocyclobutyl)-3-ethyl-5,8,8-trimethyl-5-[3-(trifluoromethyl)phenyl]-3,7,9,10-tetrahydro-2H-benzo[b][1,8]naphthyridin-6-one.
What is the SMILES notation for 4-(3,3-difluorocyclobutyl)-3-ethyl-5,8,8-trimethyl-5-[3-(trifluoromethyl)phenyl]-3,7,9,10-tetrahydro-2H-benzo[b][1,8]naphthyridin-6-one?
The canonical SMILES for 4-(3,3-difluorocyclobutyl)-3-ethyl-5,8,8-trimethyl-5-[3-(trifluoromethyl)phenyl]-3,7,9,10-tetrahydro-2H-benzo[b][1,8]naphthyridin-6-one is CCC1CN=C2NC3=C(C(=O)CC(C)(C)C3)C(C)(c3cccc(C(F)(F)F)c3)C2=C1C1CC(F)(F)C1.
What is the InChIKey of 4-(3,3-difluorocyclobutyl)-3-ethyl-5,8,8-trimethyl-5-[3-(trifluoromethyl)phenyl]-3,7,9,10-tetrahydro-2H-benzo[b][1,8]naphthyridin-6-one?
The InChIKey is MJIRCZBPUALDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F5N2O/c1-5-15-14-34-24-23(21(15)16-10-27(29,30)11-16)26(4,17-7-6-8-18(9-17)28(31,32)33)22-19(35-24)12-25(2,3)13-20(22)36/h6-9,15-16H,5,10-14H2,1-4H3,(H,34,35).
What are the key properties of 4-(3,3-difluorocyclobutyl)-3-ethyl-5,8,8-trimethyl-5-[3-(trifluoromethyl)phenyl]-3,7,9,10-tetrahydro-2H-benzo[b][1,8]naphthyridin-6-one?
4-(3,3-difluorocyclobutyl)-3-ethyl-5,8,8-trimethyl-5-[3-(trifluoromethyl)phenyl]-3,7,9,10-tetrahydro-2H-benzo[b][1,8]naphthyridin-6-one has a molecular weight of 506.56 g/mol, XLogP of 6.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluorocyclobutyl)-3-ethyl-5,8,8-trimethyl-5-[3-(trifluoromethyl)phenyl]-3,7,9,10-tetrahydro-2H-benzo[b][1,8]naphthyridin-6-one is sourced from PubChem (CID 123762835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).