methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate

C29H27FN4O4 — CID 122686597

IUPACmethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate
SMILESCOC(=O)c1cc2c(cn1)c1ncc(-c3c(C)noc3C)cc1n2C(c1ccc(F)cc1)C1CCOCC1
InChIInChI=1S/C29H27FN4O4/c1-16-26(17(2)38-33-16)20-12-25-27(32-14-20)22-15-31-23(29(35)36-3)13-24(22)34(25)28(19-8-10-37-11-9-19)18-4-6-21(30)7-5-18/h4-7,12-15,19,28H,8-11H2,1-3H3
InChIKeySTLBDWGIEDMOQP-UHFFFAOYSA-N
MW514.56 g/mol
LogP5.80
Rot. Bonds5

About methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate

methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate (PubChem CID 122686597) has the molecular formula C29H27FN4O4 and a molecular weight of 514.56 g/mol. Its IUPAC name is methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate
PubChem CID122686597
Molecular FormulaC29H27FN4O4
Molecular Weight514.56 g/mol
Exact Mass514.20
IUPAC Namemethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate
SMILESCOC(=O)c1cc2c(cn1)c1ncc(-c3c(C)noc3C)cc1n2C(c1ccc(F)cc1)C1CCOCC1
InChIInChI=1S/C29H27FN4O4/c1-16-26(17(2)38-33-16)20-12-25-27(32-14-20)22-15-31-23(29(35)36-3)13-24(22)34(25)28(19-8-10-37-11-9-19)18-4-6-21(30)7-5-18/h4-7,12-15,19,28H,8-11H2,1-3H3
InChIKeySTLBDWGIEDMOQP-UHFFFAOYSA-N
XLogP5.80
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate?
The IUPAC name of methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate (CID 122686597) is methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate.
What is the SMILES notation for methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate?
The canonical SMILES for methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate is COC(=O)c1cc2c(cn1)c1ncc(-c3c(C)noc3C)cc1n2C(c1ccc(F)cc1)C1CCOCC1.
What is the InChIKey of methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate?
The InChIKey is STLBDWGIEDMOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O4/c1-16-26(17(2)38-33-16)20-12-25-27(32-14-20)22-15-31-23(29(35)36-3)13-24(22)34(25)28(19-8-10-37-11-9-19)18-4-6-21(30)7-5-18/h4-7,12-15,19,28H,8-11H2,1-3H3.
What are the key properties of methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate?
methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate has a molecular weight of 514.56 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate is sourced from PubChem (CID 122686597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).