(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

C26H27FN4O5 — CID 168755028

IUPAC(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
SMILESCOc1cc(-n2c(C3CCOCC3)c([C@H]3CCC(C(=O)O)OC3)c3nc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C26H27FN4O5/c1-34-21-11-17(3-4-18(21)27)31-19-10-16-12-28-30-25(16)29-23(19)22(24(31)14-6-8-35-9-7-14)15-2-5-20(26(32)33)36-13-15/h3-4,10-12,14-15,20H,2,5-9,13H2,1H3,(H,32,33)(H,28,29,30)/t15-,20?/m0/s1
InChIKeyBURDBVVCVVFYKK-OOJLDXBWSA-N
MW494.52 g/mol
LogP4.29
Rot. Bonds5

About (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

(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 (PubChem CID 168755028) has the molecular formula C26H27FN4O5 and a molecular weight of 494.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168755028
Molecular FormulaC26H27FN4O5
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC Name(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
SMILESCOc1cc(-n2c(C3CCOCC3)c([C@H]3CCC(C(=O)O)OC3)c3nc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C26H27FN4O5/c1-34-21-11-17(3-4-18(21)27)31-19-10-16-12-28-30-25(16)29-23(19)22(24(31)14-6-8-35-9-7-14)15-2-5-20(26(32)33)36-13-15/h3-4,10-12,14-15,20H,2,5-9,13H2,1H3,(H,32,33)(H,28,29,30)/t15-,20?/m0/s1
InChIKeyBURDBVVCVVFYKK-OOJLDXBWSA-N
XLogP4.29
TPSA111.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(-n2c(C3CCOCC3)c([C@H]3CCC(C(=O)O)OC3)c3nc4[nH]ncc4cc32)ccc1F.
What is the InChIKey of (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?
The InChIKey is BURDBVVCVVFYKK-OOJLDXBWSA-N. The full InChI is InChI=1S/C26H27FN4O5/c1-34-21-11-17(3-4-18(21)27)31-19-10-16-12-28-30-25(16)29-23(19)22(24(31)14-6-8-35-9-7-14)15-2-5-20(26(32)33)36-13-15/h3-4,10-12,14-15,20H,2,5-9,13H2,1H3,(H,32,33)(H,28,29,30)/t15-,20?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 494.52 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168755028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).