4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2-methoxypropan-2-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C30H32FN3O5 — CID 56847809

IUPAC4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2-methoxypropan-2-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCOC(C)(C)c1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)ccc1-c1ccc(F)nc1
InChIInChI=1S/C30H32FN3O5/c1-29(2,38-3)25-16-20(4-10-24(25)22-7-11-26(31)32-17-22)18-33-14-12-30(13-15-33)19-34(28(37)39-30)23-8-5-21(6-9-23)27(35)36/h4-11,16-17H,12-15,18-19H2,1-3H3,(H,35,36)
InChIKeyBNBUMPNSALJLQV-UHFFFAOYSA-N
MW533.60 g/mol
LogP5.46
Rot. Bonds7

About 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2-methoxypropan-2-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2-methoxypropan-2-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 56847809) has the molecular formula C30H32FN3O5 and a molecular weight of 533.60 g/mol. Its IUPAC name is 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2-methoxypropan-2-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2-methoxypropan-2-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID56847809
Molecular FormulaC30H32FN3O5
Molecular Weight533.60 g/mol
Exact Mass533.23
IUPAC Name4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2-methoxypropan-2-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCOC(C)(C)c1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)ccc1-c1ccc(F)nc1
InChIInChI=1S/C30H32FN3O5/c1-29(2,38-3)25-16-20(4-10-24(25)22-7-11-26(31)32-17-22)18-33-14-12-30(13-15-33)19-34(28(37)39-30)23-8-5-21(6-9-23)27(35)36/h4-11,16-17H,12-15,18-19H2,1-3H3,(H,35,36)
InChIKeyBNBUMPNSALJLQV-UHFFFAOYSA-N
XLogP5.46
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2-methoxypropan-2-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2-methoxypropan-2-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2-methoxypropan-2-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56847809) is 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2-methoxypropan-2-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2-methoxypropan-2-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2-methoxypropan-2-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is COC(C)(C)c1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)ccc1-c1ccc(F)nc1.
What is the InChIKey of 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2-methoxypropan-2-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is BNBUMPNSALJLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O5/c1-29(2,38-3)25-16-20(4-10-24(25)22-7-11-26(31)32-17-22)18-33-14-12-30(13-15-33)19-34(28(37)39-30)23-8-5-21(6-9-23)27(35)36/h4-11,16-17H,12-15,18-19H2,1-3H3,(H,35,36).
What are the key properties of 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2-methoxypropan-2-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2-methoxypropan-2-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 533.60 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(2-methoxypropan-2-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 56847809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).