4-[10-(4-fluoro-3-methoxyphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-methylcyclohexane-1-carboxylic acid

C28H31FN4O4 — CID 168754702

IUPAC4-[10-(4-fluoro-3-methoxyphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(-n2c(C3CCOCC3)c(C3CCC(C)(C(=O)O)CC3)c3nc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C28H31FN4O4/c1-28(27(34)35)9-5-16(6-10-28)23-24-21(13-18-15-30-32-26(18)31-24)33(25(23)17-7-11-37-12-8-17)19-3-4-20(29)22(14-19)36-2/h3-4,13-17H,5-12H2,1-2H3,(H,34,35)(H,30,31,32)
InChIKeyDADOCIPRKXWFDZ-UHFFFAOYSA-N
MW506.58 g/mol
LogP5.69
Rot. Bonds5

About 4-[10-(4-fluoro-3-methoxyphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-methylcyclohexane-1-carboxylic acid

4-[10-(4-fluoro-3-methoxyphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 168754702) has the molecular formula C28H31FN4O4 and a molecular weight of 506.58 g/mol. Its IUPAC name is 4-[10-(4-fluoro-3-methoxyphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[10-(4-fluoro-3-methoxyphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID168754702
Molecular FormulaC28H31FN4O4
Molecular Weight506.58 g/mol
Exact Mass506.23
IUPAC Name4-[10-(4-fluoro-3-methoxyphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(-n2c(C3CCOCC3)c(C3CCC(C)(C(=O)O)CC3)c3nc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C28H31FN4O4/c1-28(27(34)35)9-5-16(6-10-28)23-24-21(13-18-15-30-32-26(18)31-24)33(25(23)17-7-11-37-12-8-17)19-3-4-20(29)22(14-19)36-2/h3-4,13-17H,5-12H2,1-2H3,(H,34,35)(H,30,31,32)
InChIKeyDADOCIPRKXWFDZ-UHFFFAOYSA-N
XLogP5.69
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[10-(4-fluoro-3-methoxyphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-methylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

3-[10-(4-fluoro-3-methoxyphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-hydroxycyclobutane-1-carboxylic acid
CID 168754934
4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-methylcyclohexane-1-carboxylic acid
CID 168754553
(5R)-5-[10-(4-fluoro-3-methoxyphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxane-2-carboxylic acid
CID 168755028
1-fluoro-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid
CID 168755093
(2S)-4-[10-(3,4-difluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-2-methyloxolane-2-carboxylic acid
CID 166782710
trans-(1S,3R)-3-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-hydroxycyclopentane-1-carboxylic acid
CID 168754936
3-[8-fluoro-5-(4-fluoro-3-methoxyphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclobutane-1-carboxylic acid
CID 168754775
3-[8-fluoro-5-(4-fluoro-3-methoxyphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclobutane-1-carboxylic acid
CID 168754881
3-[10-(4-fluoro-3-methoxyphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-methylcyclobutane-1-carboxylic acid
CID 166782388
(2R,4R)-4-[10-(3,4-difluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxolane-2-carboxylic acid
CID 168754473
1-[(2R,4R)-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-2-methyloxolan-2-yl]ethanone
CID 166782699
3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid
CID 166782594

Frequently Asked Questions

What is the IUPAC name of 4-[10-(4-fluoro-3-methoxyphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[10-(4-fluoro-3-methoxyphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-methylcyclohexane-1-carboxylic acid (CID 168754702) is 4-[10-(4-fluoro-3-methoxyphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[10-(4-fluoro-3-methoxyphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[10-(4-fluoro-3-methoxyphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-methylcyclohexane-1-carboxylic acid is COc1cc(-n2c(C3CCOCC3)c(C3CCC(C)(C(=O)O)CC3)c3nc4[nH]ncc4cc32)ccc1F.
What is the InChIKey of 4-[10-(4-fluoro-3-methoxyphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is DADOCIPRKXWFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O4/c1-28(27(34)35)9-5-16(6-10-28)23-24-21(13-18-15-30-32-26(18)31-24)33(25(23)17-7-11-37-12-8-17)19-3-4-20(29)22(14-19)36-2/h3-4,13-17H,5-12H2,1-2H3,(H,34,35)(H,30,31,32).
What are the key properties of 4-[10-(4-fluoro-3-methoxyphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-methylcyclohexane-1-carboxylic acid?
4-[10-(4-fluoro-3-methoxyphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 506.58 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(4-fluoro-3-methoxyphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 168754702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).