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

C29H27FN4O3 — CID 122686382

IUPAC1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone
SMILESCC(=O)c1cc2c(cn1)c1ncc(-c3c(C)noc3C)cc1n2[C@H](c1ccc(F)cc1)C1CCOCC1
InChIInChI=1S/C29H27FN4O3/c1-16-27(18(3)37-33-16)21-12-26-28(32-14-21)23-15-31-24(17(2)35)13-25(23)34(26)29(20-8-10-36-11-9-20)19-4-6-22(30)7-5-19/h4-7,12-15,20,29H,8-11H2,1-3H3/t29-/m1/s1
InChIKeyJWHHYPAOHNVCOR-GDLZYMKVSA-N
MW498.56 g/mol
LogP6.21
Rot. Bonds5

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

1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone (PubChem CID 122686382) has the molecular formula C29H27FN4O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is 1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone
PubChem CID122686382
Molecular FormulaC29H27FN4O3
Molecular Weight498.56 g/mol
Exact Mass498.21
IUPAC Name1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone
SMILESCC(=O)c1cc2c(cn1)c1ncc(-c3c(C)noc3C)cc1n2[C@H](c1ccc(F)cc1)C1CCOCC1
InChIInChI=1S/C29H27FN4O3/c1-16-27(18(3)37-33-16)21-12-26-28(32-14-21)23-15-31-24(17(2)35)13-25(23)34(26)29(20-8-10-36-11-9-20)19-4-6-22(30)7-5-19/h4-7,12-15,20,29H,8-11H2,1-3H3/t29-/m1/s1
InChIKeyJWHHYPAOHNVCOR-GDLZYMKVSA-N
XLogP6.21
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone?
The IUPAC name of 1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone (CID 122686382) is 1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone.
What is the SMILES notation for 1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone?
The canonical SMILES for 1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone is CC(=O)c1cc2c(cn1)c1ncc(-c3c(C)noc3C)cc1n2[C@H](c1ccc(F)cc1)C1CCOCC1.
What is the InChIKey of 1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone?
The InChIKey is JWHHYPAOHNVCOR-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H27FN4O3/c1-16-27(18(3)37-33-16)21-12-26-28(32-14-21)23-15-31-24(17(2)35)13-25(23)34(26)29(20-8-10-36-11-9-20)19-4-6-22(30)7-5-19/h4-7,12-15,20,29H,8-11H2,1-3H3/t29-/m1/s1.
What are the key properties of 1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone?
1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone has a molecular weight of 498.56 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone is sourced from PubChem (CID 122686382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).