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

C28H31FN4O4 — CID 166558754

IUPAC4-[10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethyl)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid
SMILESCOCC1(c2c(C3CCC(C(=O)O)CC3)c3nc4[nH]ncc4cc3n2-c2ccc(F)c(OC)c2)CCC1
InChIInChI=1S/C28H31FN4O4/c1-36-15-28(10-3-11-28)25-23(16-4-6-17(7-5-16)27(34)35)24-21(12-18-14-30-32-26(18)31-24)33(25)19-8-9-20(29)22(13-19)37-2/h8-9,12-14,16-17H,3-7,10-11,15H2,1-2H3,(H,34,35)(H,30,31,32)
InChIKeyCZMJUPQNXIQBAL-UHFFFAOYSA-N
MW506.58 g/mol
LogP5.48
Rot. Bonds7

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

4-[10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethyl)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid (PubChem CID 166558754) 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-[1-(methoxymethyl)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethyl)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid
PubChem CID166558754
Molecular FormulaC28H31FN4O4
Molecular Weight506.58 g/mol
Exact Mass506.23
IUPAC Name4-[10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethyl)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid
SMILESCOCC1(c2c(C3CCC(C(=O)O)CC3)c3nc4[nH]ncc4cc3n2-c2ccc(F)c(OC)c2)CCC1
InChIInChI=1S/C28H31FN4O4/c1-36-15-28(10-3-11-28)25-23(16-4-6-17(7-5-16)27(34)35)24-21(12-18-14-30-32-26(18)31-24)33(25)19-8-9-20(29)22(13-19)37-2/h8-9,12-14,16-17H,3-7,10-11,15H2,1-2H3,(H,34,35)(H,30,31,32)
InChIKeyCZMJUPQNXIQBAL-UHFFFAOYSA-N
XLogP5.48
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoic acid
CID 22031996
ethyl 7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate
CID 22032200
N-[5-[3-[7-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
CID 136946061
N-[5-[3-[7-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide
CID 136946065
1-[5-[3-[7-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-phenylpropan-2-one
CID 138571803
4-[10-(4-Fluorophenyl)-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]benzoic acid
CID 155285207
5-[4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1H-pyrazole-4-carboxylic acid
CID 156759898
4-[1-methyl-4-(pyridin-3-ylmethoxy)indol-3-yl]-1H-pyrazolo[5,4-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 157950582
4-[1-methyl-4-(piperidin-4-ylmethoxy)indol-3-yl]-1H-pyrazolo[5,4-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 158648819
10-(4-Fluoro-3-methoxyphenyl)-11-propan-2-yl-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene
CID 159361342
4-[11-(3-Ethyloxetan-3-yl)-10-(4-fluoro-3-methoxyphenyl)-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 166558753
4-[10-(4-Fluoro-3-methoxyphenyl)-11-[1-(methoxymethoxy)cyclobutyl]-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 166558784

Frequently Asked Questions

What is the IUPAC name of 4-[10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethyl)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethyl)cyclobutyl]-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 166558754) is 4-[10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethyl)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethyl)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethyl)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid is COCC1(c2c(C3CCC(C(=O)O)CC3)c3nc4[nH]ncc4cc3n2-c2ccc(F)c(OC)c2)CCC1.
What is the InChIKey of 4-[10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethyl)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid?
The InChIKey is CZMJUPQNXIQBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O4/c1-36-15-28(10-3-11-28)25-23(16-4-6-17(7-5-16)27(34)35)24-21(12-18-14-30-32-26(18)31-24)33(25)19-8-9-20(29)22(13-19)37-2/h8-9,12-14,16-17H,3-7,10-11,15H2,1-2H3,(H,34,35)(H,30,31,32).
What are the key properties of 4-[10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethyl)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid?
4-[10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethyl)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid has a molecular weight of 506.58 g/mol, XLogP of 5.48, 7 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-[1-(methoxymethyl)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166558754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).