(3R)-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]cyclopentane-1-carboxylic acid

C26H27FN4O4 — CID 166782187

IUPAC(3R)-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]cyclopentane-1-carboxylic acid
SMILESCOc1cc(-n2c(C3CCOCC3)c([C@@H]3CCC(C(=O)O)C3)c3nc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C26H27FN4O4/c1-34-21-12-18(4-5-19(21)27)31-20-11-17-13-28-30-25(17)29-23(20)22(15-2-3-16(10-15)26(32)33)24(31)14-6-8-35-9-7-14/h4-5,11-16H,2-3,6-10H2,1H3,(H,32,33)(H,28,29,30)/t15-,16?/m1/s1
InChIKeyQKLFMJOCXCVJLV-AAFJCEBUSA-N
MW478.52 g/mol
LogP4.91
Rot. Bonds5

About (3R)-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]cyclopentane-1-carboxylic acid

(3R)-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]cyclopentane-1-carboxylic acid (PubChem CID 166782187) has the molecular formula C26H27FN4O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is (3R)-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]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-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]cyclopentane-1-carboxylic acid
PubChem CID166782187
Molecular FormulaC26H27FN4O4
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC Name(3R)-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]cyclopentane-1-carboxylic acid
SMILESCOc1cc(-n2c(C3CCOCC3)c([C@@H]3CCC(C(=O)O)C3)c3nc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C26H27FN4O4/c1-34-21-12-18(4-5-19(21)27)31-20-11-17-13-28-30-25(17)29-23(20)22(15-2-3-16(10-15)26(32)33)24(31)14-6-8-35-9-7-14/h4-5,11-16H,2-3,6-10H2,1H3,(H,32,33)(H,28,29,30)/t15-,16?/m1/s1
InChIKeyQKLFMJOCXCVJLV-AAFJCEBUSA-N
XLogP4.91
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-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]cyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-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]cyclopentane-1-carboxylic acid?
The IUPAC name of (3R)-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]cyclopentane-1-carboxylic acid (CID 166782187) is (3R)-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]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (3R)-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]cyclopentane-1-carboxylic acid?
The canonical SMILES for (3R)-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]cyclopentane-1-carboxylic acid is COc1cc(-n2c(C3CCOCC3)c([C@@H]3CCC(C(=O)O)C3)c3nc4[nH]ncc4cc32)ccc1F.
What is the InChIKey of (3R)-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]cyclopentane-1-carboxylic acid?
The InChIKey is QKLFMJOCXCVJLV-AAFJCEBUSA-N. The full InChI is InChI=1S/C26H27FN4O4/c1-34-21-12-18(4-5-19(21)27)31-20-11-17-13-28-30-25(17)29-23(20)22(15-2-3-16(10-15)26(32)33)24(31)14-6-8-35-9-7-14/h4-5,11-16H,2-3,6-10H2,1H3,(H,32,33)(H,28,29,30)/t15-,16?/m1/s1.
What are the key properties of (3R)-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]cyclopentane-1-carboxylic acid?
(3R)-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]cyclopentane-1-carboxylic acid has a molecular weight of 478.52 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-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]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 166782187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).