(3R)-4-methyl-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3'-oxolane]-2-one

C25H24F3N7O3 — CID 167053039

IUPAC(3R)-4-methyl-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3'-oxolane]-2-one
SMILESCN1c2nc(NCc3ccc(Oc4ccc(C(F)(F)F)nc4)nc3)nc3c2N(CCC3)C(=O)[C@]12CCOC2
InChIInChI=1S/C25H24F3N7O3/c1-34-21-20-17(3-2-9-35(20)22(36)24(34)8-10-37-14-24)32-23(33-21)31-12-15-4-7-19(30-11-15)38-16-5-6-18(29-13-16)25(26,27)28/h4-7,11,13H,2-3,8-10,12,14H2,1H3,(H,31,32,33)/t24-/m1/s1
InChIKeyVBCXBRKIKHYIHW-XMMPIXPASA-N
MW527.51 g/mol
LogP3.58
Rot. Bonds5

About (3R)-4-methyl-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3'-oxolane]-2-one

(3R)-4-methyl-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3'-oxolane]-2-one (PubChem CID 167053039) has the molecular formula C25H24F3N7O3 and a molecular weight of 527.51 g/mol. Its IUPAC name is (3R)-4-methyl-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3'-oxolane]-2-one.

Molecular Properties

Compound Name(3R)-4-methyl-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3'-oxolane]-2-one
PubChem CID167053039
Molecular FormulaC25H24F3N7O3
Molecular Weight527.51 g/mol
Exact Mass527.19
IUPAC Name(3R)-4-methyl-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3'-oxolane]-2-one
SMILESCN1c2nc(NCc3ccc(Oc4ccc(C(F)(F)F)nc4)nc3)nc3c2N(CCC3)C(=O)[C@]12CCOC2
InChIInChI=1S/C25H24F3N7O3/c1-34-21-20-17(3-2-9-35(20)22(36)24(34)8-10-37-14-24)32-23(33-21)31-12-15-4-7-19(30-11-15)38-16-5-6-18(29-13-16)25(26,27)28/h4-7,11,13H,2-3,8-10,12,14H2,1H3,(H,31,32,33)/t24-/m1/s1
InChIKeyVBCXBRKIKHYIHW-XMMPIXPASA-N
XLogP3.58
TPSA105.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3R)-4-methyl-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3'-oxolane]-2-one with MolForge

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Related Compounds

(3R)-4-methyl-N-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3'-oxolane]-7-amine
CID 167053045
(3R)-4-methyl-3-(2,2,2-trifluoroethyl)-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 167053130
(3S)-3-(hydroxymethyl)-3,4-dimethyl-7-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 167053281
7-[[6-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 170201087
7-[[6-(2-cyclopropylpyrimidin-5-yl)oxy-3-pyridinyl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 167053343
(3R)-3,4-dimethyl-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 163272449
4-(methylamino)-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]oxy-3-pyridinyl]methylamino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carbaldehyde
CID 170202659
(3S)-3-methyl-4-(trideuteriomethyl)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 170529366
(14S)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,6,8,10-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one
CID 167053003
[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methanamine
CID 155289861
(3S)-3,4-dimethyl-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-11,1'-cyclopropane]-2-one
CID 167053215
(10S)-9,10-dimethyl-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine
CID 167053334

Frequently Asked Questions

What is the IUPAC name of (3R)-4-methyl-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3'-oxolane]-2-one?
The IUPAC name of (3R)-4-methyl-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3'-oxolane]-2-one (CID 167053039) is (3R)-4-methyl-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3'-oxolane]-2-one.
What is the SMILES notation for (3R)-4-methyl-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3'-oxolane]-2-one?
The canonical SMILES for (3R)-4-methyl-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3'-oxolane]-2-one is CN1c2nc(NCc3ccc(Oc4ccc(C(F)(F)F)nc4)nc3)nc3c2N(CCC3)C(=O)[C@]12CCOC2.
What is the InChIKey of (3R)-4-methyl-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3'-oxolane]-2-one?
The InChIKey is VBCXBRKIKHYIHW-XMMPIXPASA-N. The full InChI is InChI=1S/C25H24F3N7O3/c1-34-21-20-17(3-2-9-35(20)22(36)24(34)8-10-37-14-24)32-23(33-21)31-12-15-4-7-19(30-11-15)38-16-5-6-18(29-13-16)25(26,27)28/h4-7,11,13H,2-3,8-10,12,14H2,1H3,(H,31,32,33)/t24-/m1/s1.
What are the key properties of (3R)-4-methyl-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3'-oxolane]-2-one?
(3R)-4-methyl-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3'-oxolane]-2-one has a molecular weight of 527.51 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-methyl-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3'-oxolane]-2-one is sourced from PubChem (CID 167053039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).