3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C32H35FN2O5 — CID 145016011

About 3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 145016011) has the molecular formula C32H35FN2O5 and a molecular weight of 546.64 g/mol. Its IUPAC name is 3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• PubChem CID: 145016011
• Molecular Formula: C32H35FN2O5
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.25
• IUPAC Name: 3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc(C3CCc4ccc(CC(C)C(=O)O)cc4O3)cc2CN2CCOC3(CC3)C2)c(F)cn1
• InChI: InChI=1S/C32H35FN2O5/c1-20(31(36)37)13-21-3-4-22-6-8-28(40-29(22)14-21)23-5-7-25(26-16-30(38-2)34-17-27(26)33)24(15-23)18-35-11-12-39-32(19-35)9-10-32/h3-5,7,14-17,20,28H,6,8-13,18-19H2,1-2H3,(H,36,37)
• InChIKey: MEOLYCLSZXJJTJ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 81.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The IUPAC name of 3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 145016011) is 3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

What is the SMILES notation for 3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The canonical SMILES for 3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is COc1cc(-c2ccc(C3CCc4ccc(CC(C)C(=O)O)cc4O3)cc2CN2CCOC3(CC3)C2)c(F)cn1.

What is the InChIKey of 3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The InChIKey is MEOLYCLSZXJJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN2O5/c1-20(31(36)37)13-21-3-4-22-6-8-28(40-29(22)14-21)23-5-7-25(26-16-30(38-2)34-17-27(26)33)24(15-23)18-35-11-12-39-32(19-35)9-10-32/h3-5,7,14-17,20,28H,6,8-13,18-19H2,1-2H3,(H,36,37).

What are the key properties of 3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 546.64 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 145016011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).