11-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one

C38H34F4N10O8 — CID 161238439

IUPAC11-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESCn1cc(Oc2c(F)cc(COc3cc4n(c(=O)n3)CC3OCCN43)cc2F)cn1.Cn1cc(Oc2c(F)cc(COc3cc4n(c(=O)n3)CC3OCCN43)cc2F)cn1
InChIInChI=1S/2C19H17F2N5O4/c2*1-24-8-12(7-22-24)30-18-13(20)4-11(5-14(18)21)10-29-15-6-16-25-2-3-28-17(25)9-26(16)19(27)23-15/h2*4-8,17H,2-3,9-10H2,1H3
InChIKeyUZRHZARRFMMEPD-UHFFFAOYSA-N
MW834.74 g/mol
LogP3.61
Rot. Bonds10

About 11-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one

11-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (PubChem CID 161238439) has the molecular formula C38H34F4N10O8 and a molecular weight of 834.74 g/mol. Its IUPAC name is 11-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.

Molecular Properties

Compound Name11-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
PubChem CID161238439
Molecular FormulaC38H34F4N10O8
Molecular Weight834.74 g/mol
Exact Mass834.25
IUPAC Name11-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESCn1cc(Oc2c(F)cc(COc3cc4n(c(=O)n3)CC3OCCN43)cc2F)cn1.Cn1cc(Oc2c(F)cc(COc3cc4n(c(=O)n3)CC3OCCN43)cc2F)cn1
InChIInChI=1S/2C19H17F2N5O4/c2*1-24-8-12(7-22-24)30-18-13(20)4-11(5-14(18)21)10-29-15-6-16-25-2-3-28-17(25)9-26(16)19(27)23-15/h2*4-8,17H,2-3,9-10H2,1H3
InChIKeyUZRHZARRFMMEPD-UHFFFAOYSA-N
XLogP3.61
TPSA167.28 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.74
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 11-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The IUPAC name of 11-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (CID 161238439) is 11-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.
What is the SMILES notation for 11-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The canonical SMILES for 11-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is Cn1cc(Oc2c(F)cc(COc3cc4n(c(=O)n3)CC3OCCN43)cc2F)cn1.Cn1cc(Oc2c(F)cc(COc3cc4n(c(=O)n3)CC3OCCN43)cc2F)cn1.
What is the InChIKey of 11-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The InChIKey is UZRHZARRFMMEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H17F2N5O4/c2*1-24-8-12(7-22-24)30-18-13(20)4-11(5-14(18)21)10-29-15-6-16-25-2-3-28-17(25)9-26(16)19(27)23-15/h2*4-8,17H,2-3,9-10H2,1H3.
What are the key properties of 11-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
11-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one has a molecular weight of 834.74 g/mol, XLogP of 3.61, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is sourced from PubChem (CID 161238439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).