(1-methoxycyclopropyl)-[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

C23H26F3N5O2 — CID 166476767

IUPAC(1-methoxycyclopropyl)-[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
SMILESCOC1(C(=O)N2Cc3c(n4c(n/c3=N\C(C)c3cccc(C(F)(F)F)c3C)NCC4)C2)CC1
InChIInChI=1S/C23H26F3N5O2/c1-13-15(5-4-6-17(13)23(24,25)26)14(2)28-19-16-11-30(20(32)22(33-3)7-8-22)12-18(16)31-10-9-27-21(31)29-19/h4-6,14H,7-12H2,1-3H3,(H,27,28,29)
InChIKeyRTZFJHNACUMTQC-UHFFFAOYSA-N
MW461.49 g/mol
LogP3.32
Rot. Bonds4

About (1-methoxycyclopropyl)-[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

(1-methoxycyclopropyl)-[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 (PubChem CID 166476767) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is (1-methoxycyclopropyl)-[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.

Molecular Properties

Compound Name(1-methoxycyclopropyl)-[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
PubChem CID166476767
Molecular FormulaC23H26F3N5O2
Molecular Weight461.49 g/mol
Exact Mass461.20
IUPAC Name(1-methoxycyclopropyl)-[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
SMILESCOC1(C(=O)N2Cc3c(n4c(n/c3=N\C(C)c3cccc(C(F)(F)F)c3C)NCC4)C2)CC1
InChIInChI=1S/C23H26F3N5O2/c1-13-15(5-4-6-17(13)23(24,25)26)14(2)28-19-16-11-30(20(32)22(33-3)7-8-22)12-18(16)31-10-9-27-21(31)29-19/h4-6,14H,7-12H2,1-3H3,(H,27,28,29)
InChIKeyRTZFJHNACUMTQC-UHFFFAOYSA-N
XLogP3.32
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1-methoxycyclopropyl)-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methoxycyclopropyl)-[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?
The IUPAC name of (1-methoxycyclopropyl)-[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 166476767) is (1-methoxycyclopropyl)-[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.
What is the SMILES notation for (1-methoxycyclopropyl)-[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?
The canonical SMILES for (1-methoxycyclopropyl)-[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 is COC1(C(=O)N2Cc3c(n4c(n/c3=N\C(C)c3cccc(C(F)(F)F)c3C)NCC4)C2)CC1.
What is the InChIKey of (1-methoxycyclopropyl)-[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?
The InChIKey is RTZFJHNACUMTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O2/c1-13-15(5-4-6-17(13)23(24,25)26)14(2)28-19-16-11-30(20(32)22(33-3)7-8-22)12-18(16)31-10-9-27-21(31)29-19/h4-6,14H,7-12H2,1-3H3,(H,27,28,29).
What are the key properties of (1-methoxycyclopropyl)-[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?
(1-methoxycyclopropyl)-[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 has a molecular weight of 461.49 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxycyclopropyl)-[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 is sourced from PubChem (CID 166476767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).