[7-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone

C24H28F3N5O3 — CID 166476685

IUPAC[7-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone
SMILESCOC1(C(=O)N2Cc3c(n4c(n/c3=N\Cc3cccc(C(C)(F)F)c3F)NCC4)C2)CCOCC1
InChIInChI=1S/C24H28F3N5O3/c1-23(26,27)17-5-3-4-15(19(17)25)12-29-20-16-13-31(14-18(16)32-9-8-28-22(32)30-20)21(33)24(34-2)6-10-35-11-7-24/h3-5H,6-14H2,1-2H3,(H,28,29,30)
InChIKeyKIVDLKKNCQJJTA-UHFFFAOYSA-N
MW491.51 g/mol
LogP2.70
Rot. Bonds5

About [7-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone

[7-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone (PubChem CID 166476685) has the molecular formula C24H28F3N5O3 and a molecular weight of 491.51 g/mol. Its IUPAC name is [7-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone.

Molecular Properties

Compound Name[7-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone
PubChem CID166476685
Molecular FormulaC24H28F3N5O3
Molecular Weight491.51 g/mol
Exact Mass491.21
IUPAC Name[7-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone
SMILESCOC1(C(=O)N2Cc3c(n4c(n/c3=N\Cc3cccc(C(C)(F)F)c3F)NCC4)C2)CCOCC1
InChIInChI=1S/C24H28F3N5O3/c1-23(26,27)17-5-3-4-15(19(17)25)12-29-20-16-13-31(14-18(16)32-9-8-28-22(32)30-20)21(33)24(34-2)6-10-35-11-7-24/h3-5H,6-14H2,1-2H3,(H,28,29,30)
InChIKeyKIVDLKKNCQJJTA-UHFFFAOYSA-N
XLogP2.70
TPSA80.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [7-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone?
The IUPAC name of [7-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone (CID 166476685) is [7-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone.
What is the SMILES notation for [7-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone?
The canonical SMILES for [7-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone is COC1(C(=O)N2Cc3c(n4c(n/c3=N\Cc3cccc(C(C)(F)F)c3F)NCC4)C2)CCOCC1.
What is the InChIKey of [7-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone?
The InChIKey is KIVDLKKNCQJJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O3/c1-23(26,27)17-5-3-4-15(19(17)25)12-29-20-16-13-31(14-18(16)32-9-8-28-22(32)30-20)21(33)24(34-2)6-10-35-11-7-24/h3-5H,6-14H2,1-2H3,(H,28,29,30).
What are the key properties of [7-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone?
[7-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone has a molecular weight of 491.51 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone is sourced from PubChem (CID 166476685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).