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

C27H29FN4O4 — CID 166558753

IUPAC4-[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
SMILESCCC1(c2c(C3CCC(C(=O)O)CC3)c3nc4[nH]ncc4cc3n2-c2ccc(F)c(OC)c2)COC1
InChIInChI=1S/C27H29FN4O4/c1-3-27(13-36-14-27)24-22(15-4-6-16(7-5-15)26(33)34)23-20(10-17-12-29-31-25(17)30-23)32(24)18-8-9-19(28)21(11-18)35-2/h8-12,15-16H,3-7,13-14H2,1-2H3,(H,33,34)(H,29,30,31)
InChIKeyRFDXZROCPIPIIO-UHFFFAOYSA-N
MW492.55 g/mol
LogP5.09
Rot. Bonds6

About 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

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 (PubChem CID 166558753) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID166558753
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name4-[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
SMILESCCC1(c2c(C3CCC(C(=O)O)CC3)c3nc4[nH]ncc4cc3n2-c2ccc(F)c(OC)c2)COC1
InChIInChI=1S/C27H29FN4O4/c1-3-27(13-36-14-27)24-22(15-4-6-16(7-5-15)26(33)34)23-20(10-17-12-29-31-25(17)30-23)32(24)18-8-9-19(28)21(11-18)35-2/h8-12,15-16H,3-7,13-14H2,1-2H3,(H,33,34)(H,29,30,31)
InChIKeyRFDXZROCPIPIIO-UHFFFAOYSA-N
XLogP5.09
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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
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-[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
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
4-[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]cyclohexane-1-carboxylic acid
CID 166558787

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(c2c(C3CCC(C(=O)O)CC3)c3nc4[nH]ncc4cc3n2-c2ccc(F)c(OC)c2)COC1.
What is the InChIKey of 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?
The InChIKey is RFDXZROCPIPIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-3-27(13-36-14-27)24-22(15-4-6-16(7-5-15)26(33)34)23-20(10-17-12-29-31-25(17)30-23)32(24)18-8-9-19(28)21(11-18)35-2/h8-12,15-16H,3-7,13-14H2,1-2H3,(H,33,34)(H,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 492.55 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166558753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).