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

C25H25FN4O5 — CID 168754934

IUPAC3-[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
SMILESCOc1cc(-n2c(C3CCOCC3)c(C3CC(O)(C(=O)O)C3)c3nc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C25H25FN4O5/c1-34-19-9-16(2-3-17(19)26)30-18-8-14-12-27-29-23(14)28-21(18)20(15-10-25(33,11-15)24(31)32)22(30)13-4-6-35-7-5-13/h2-3,8-9,12-13,15,33H,4-7,10-11H2,1H3,(H,31,32)(H,27,28,29)
InChIKeyPFLZIOZCJZPFBR-UHFFFAOYSA-N
MW480.50 g/mol
LogP3.64
Rot. Bonds5

About 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

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 (PubChem CID 168754934) has the molecular formula C25H25FN4O5 and a molecular weight of 480.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID168754934
Molecular FormulaC25H25FN4O5
Molecular Weight480.50 g/mol
Exact Mass480.18
IUPAC Name3-[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
SMILESCOc1cc(-n2c(C3CCOCC3)c(C3CC(O)(C(=O)O)C3)c3nc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C25H25FN4O5/c1-34-19-9-16(2-3-17(19)26)30-18-8-14-12-27-29-23(14)28-21(18)20(15-10-25(33,11-15)24(31)32)22(30)13-4-6-35-7-5-13/h2-3,8-9,12-13,15,33H,4-7,10-11H2,1H3,(H,31,32)(H,27,28,29)
InChIKeyPFLZIOZCJZPFBR-UHFFFAOYSA-N
XLogP3.64
TPSA122.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
(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
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
(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
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
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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-n2c(C3CCOCC3)c(C3CC(O)(C(=O)O)C3)c3nc4[nH]ncc4cc32)ccc1F.
What is the InChIKey of 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?
The InChIKey is PFLZIOZCJZPFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O5/c1-34-19-9-16(2-3-17(19)26)30-18-8-14-12-27-29-23(14)28-21(18)20(15-10-25(33,11-15)24(31)32)22(30)13-4-6-35-7-5-13/h2-3,8-9,12-13,15,33H,4-7,10-11H2,1H3,(H,31,32)(H,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 480.50 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168754934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).