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

C25H30F3N5O3 — CID 166476793

IUPAC[7-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]imino-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\[C@H](C)c3cccc(C(C)(F)F)c3F)NCC4)C2)CCOCC1
InChIInChI=1S/C25H30F3N5O3/c1-15(16-5-4-6-18(20(16)26)24(2,27)28)30-21-17-13-32(14-19(17)33-10-9-29-23(33)31-21)22(34)25(35-3)7-11-36-12-8-25/h4-6,15H,7-14H2,1-3H3,(H,29,30,31)/t15-/m1/s1
InChIKeyFTFQPYALUIMQEZ-OAHLLOKOSA-N
MW505.54 g/mol
LogP3.26
Rot. Bonds5

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

[7-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone (PubChem CID 166476793) has the molecular formula C25H30F3N5O3 and a molecular weight of 505.54 g/mol. Its IUPAC name is [7-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]imino-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-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone
PubChem CID166476793
Molecular FormulaC25H30F3N5O3
Molecular Weight505.54 g/mol
Exact Mass505.23
IUPAC Name[7-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]imino-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\[C@H](C)c3cccc(C(C)(F)F)c3F)NCC4)C2)CCOCC1
InChIInChI=1S/C25H30F3N5O3/c1-15(16-5-4-6-18(20(16)26)24(2,27)28)30-21-17-13-32(14-19(17)33-10-9-29-23(33)31-21)22(34)25(35-3)7-11-36-12-8-25/h4-6,15H,7-14H2,1-3H3,(H,29,30,31)/t15-/m1/s1
InChIKeyFTFQPYALUIMQEZ-OAHLLOKOSA-N
XLogP3.26
TPSA80.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [7-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]imino-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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Related Compounds

[12,12-Dimethyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone
CID 166476181
(4-Methoxyoxan-4-yl)-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone
CID 166476252
[7-[1-[3-Amino-5-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methoxycyclopropyl)methanone
CID 166476318
[7-[1-[3-(1,1-Difluoroethyl)-2-fluorophenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone
CID 166476412
[7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone
CID 166476506
[7-[1-[3-Amino-5-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone
CID 166476522
[12,12-dimethyl-7-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone
CID 166476585
(4-methoxyoxan-4-yl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone
CID 166476605
(1-methoxycyclopropyl)-[7-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone
CID 166476663
[7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methoxycyclopropyl)methanone
CID 166476667
[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
(4-methoxyoxan-4-yl)-[7-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone
CID 166476750

Frequently Asked Questions

What is the IUPAC name of [7-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]imino-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-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone (CID 166476793) is [7-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]imino-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-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]imino-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-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]imino-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\[C@H](C)c3cccc(C(C)(F)F)c3F)NCC4)C2)CCOCC1.
What is the InChIKey of [7-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]imino-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 FTFQPYALUIMQEZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H30F3N5O3/c1-15(16-5-4-6-18(20(16)26)24(2,27)28)30-21-17-13-32(14-19(17)33-10-9-29-23(33)31-21)22(34)25(35-3)7-11-36-12-8-25/h4-6,15H,7-14H2,1-3H3,(H,29,30,31)/t15-/m1/s1.
What are the key properties of [7-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone?
[7-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]imino-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 505.54 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]imino-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 166476793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).