4-[8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C31H27FN4O4 — CID 66764686

IUPAC4-[8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCN(Cc4cnc(-c5ccccc5)nc4-c4ccc(F)cc4)CC3)OC2=O)cc1
InChIInChI=1S/C31H27FN4O4/c32-25-10-6-21(7-11-25)27-24(18-33-28(34-27)22-4-2-1-3-5-22)19-35-16-14-31(15-17-35)20-36(30(39)40-31)26-12-8-23(9-13-26)29(37)38/h1-13,18H,14-17,19-20H2,(H,37,38)
InChIKeyIKHBDPWNKAPEOG-UHFFFAOYSA-N
MW538.58 g/mol
LogP5.64
Rot. Bonds6

About 4-[8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 66764686) has the molecular formula C31H27FN4O4 and a molecular weight of 538.58 g/mol. Its IUPAC name is 4-[8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID66764686
Molecular FormulaC31H27FN4O4
Molecular Weight538.58 g/mol
Exact Mass538.20
IUPAC Name4-[8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCN(Cc4cnc(-c5ccccc5)nc4-c4ccc(F)cc4)CC3)OC2=O)cc1
InChIInChI=1S/C31H27FN4O4/c32-25-10-6-21(7-11-25)27-24(18-33-28(34-27)22-4-2-1-3-5-22)19-35-16-14-31(15-17-35)20-36(30(39)40-31)26-12-8-23(9-13-26)29(37)38/h1-13,18H,14-17,19-20H2,(H,37,38)
InChIKeyIKHBDPWNKAPEOG-UHFFFAOYSA-N
XLogP5.64
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 66764686) is 4-[8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is O=C(O)c1ccc(N2CC3(CCN(Cc4cnc(-c5ccccc5)nc4-c4ccc(F)cc4)CC3)OC2=O)cc1.
What is the InChIKey of 4-[8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is IKHBDPWNKAPEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O4/c32-25-10-6-21(7-11-25)27-24(18-33-28(34-27)22-4-2-1-3-5-22)19-35-16-14-31(15-17-35)20-36(30(39)40-31)26-12-8-23(9-13-26)29(37)38/h1-13,18H,14-17,19-20H2,(H,37,38).
What are the key properties of 4-[8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 538.58 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 66764686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).