ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(2-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

C30H29FN4O4 — CID 130319926

IUPACethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(2-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
SMILESCCOC(=O)c1cc2c(cn1)c1ncc(-c3c(C)noc3C)cc1n2C(c1ccccc1F)C1CCOCC1
InChIInChI=1S/C30H29FN4O4/c1-4-38-30(36)24-14-25-22(16-32-24)28-26(13-20(15-33-28)27-17(2)34-39-18(27)3)35(25)29(19-9-11-37-12-10-19)21-7-5-6-8-23(21)31/h5-8,13-16,19,29H,4,9-12H2,1-3H3
InChIKeyOJDZZCOOKHGEOC-UHFFFAOYSA-N
MW528.58 g/mol
LogP6.19
Rot. Bonds6

About ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(2-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

ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(2-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 130319926) has the molecular formula C30H29FN4O4 and a molecular weight of 528.58 g/mol. Its IUPAC name is ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(2-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 Nameethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(2-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 CID130319926
Molecular FormulaC30H29FN4O4
Molecular Weight528.58 g/mol
Exact Mass528.22
IUPAC Nameethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(2-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
SMILESCCOC(=O)c1cc2c(cn1)c1ncc(-c3c(C)noc3C)cc1n2C(c1ccccc1F)C1CCOCC1
InChIInChI=1S/C30H29FN4O4/c1-4-38-30(36)24-14-25-22(16-32-24)28-26(13-20(15-33-28)27-17(2)34-39-18(27)3)35(25)29(19-9-11-37-12-10-19)21-7-5-6-8-23(21)31/h5-8,13-16,19,29H,4,9-12H2,1-3H3
InChIKeyOJDZZCOOKHGEOC-UHFFFAOYSA-N
XLogP6.19
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(2-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 ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(2-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 ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(2-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 130319926) is ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(2-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 ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(2-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 ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(2-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 CCOC(=O)c1cc2c(cn1)c1ncc(-c3c(C)noc3C)cc1n2C(c1ccccc1F)C1CCOCC1.
What is the InChIKey of ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(2-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 OJDZZCOOKHGEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O4/c1-4-38-30(36)24-14-25-22(16-32-24)28-26(13-20(15-33-28)27-17(2)34-39-18(27)3)35(25)29(19-9-11-37-12-10-19)21-7-5-6-8-23(21)31/h5-8,13-16,19,29H,4,9-12H2,1-3H3.
What are the key properties of ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(2-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?
ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(2-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 528.58 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(2-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 130319926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).