oxolan-3-yl N-[[1-[2-(2-fluoro-6-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]piperidin-3-yl]methyl]carbamate

C27H31FN4O4 — CID 143198571

IUPACoxolan-3-yl N-[[1-[2-(2-fluoro-6-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]piperidin-3-yl]methyl]carbamate
SMILESCC1=CCC=c2c(N3CCCC(CNC(=O)OC4CCOC4)C3)nc(-c3c(O)cccc3F)nc2=C1
InChIInChI=1S/C27H31FN4O4/c1-17-5-2-7-20-22(13-17)30-25(24-21(28)8-3-9-23(24)33)31-26(20)32-11-4-6-18(15-32)14-29-27(34)36-19-10-12-35-16-19/h3,5,7-9,13,18-19,33H,2,4,6,10-12,14-16H2,1H3,(H,29,34)
InChIKeyJDBPRAHRNFWSDD-UHFFFAOYSA-N
MW494.57 g/mol
LogP2.63
Rot. Bonds5

About oxolan-3-yl N-[[1-[2-(2-fluoro-6-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]piperidin-3-yl]methyl]carbamate

oxolan-3-yl N-[[1-[2-(2-fluoro-6-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]piperidin-3-yl]methyl]carbamate (PubChem CID 143198571) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is oxolan-3-yl N-[[1-[2-(2-fluoro-6-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nameoxolan-3-yl N-[[1-[2-(2-fluoro-6-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]piperidin-3-yl]methyl]carbamate
PubChem CID143198571
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Nameoxolan-3-yl N-[[1-[2-(2-fluoro-6-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]piperidin-3-yl]methyl]carbamate
SMILESCC1=CCC=c2c(N3CCCC(CNC(=O)OC4CCOC4)C3)nc(-c3c(O)cccc3F)nc2=C1
InChIInChI=1S/C27H31FN4O4/c1-17-5-2-7-20-22(13-17)30-25(24-21(28)8-3-9-23(24)33)31-26(20)32-11-4-6-18(15-32)14-29-27(34)36-19-10-12-35-16-19/h3,5,7-9,13,18-19,33H,2,4,6,10-12,14-16H2,1H3,(H,29,34)
InChIKeyJDBPRAHRNFWSDD-UHFFFAOYSA-N
XLogP2.63
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl N-[[1-[2-(2-fluoro-6-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of oxolan-3-yl N-[[1-[2-(2-fluoro-6-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]piperidin-3-yl]methyl]carbamate (CID 143198571) is oxolan-3-yl N-[[1-[2-(2-fluoro-6-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for oxolan-3-yl N-[[1-[2-(2-fluoro-6-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for oxolan-3-yl N-[[1-[2-(2-fluoro-6-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]piperidin-3-yl]methyl]carbamate is CC1=CCC=c2c(N3CCCC(CNC(=O)OC4CCOC4)C3)nc(-c3c(O)cccc3F)nc2=C1.
What is the InChIKey of oxolan-3-yl N-[[1-[2-(2-fluoro-6-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]piperidin-3-yl]methyl]carbamate?
The InChIKey is JDBPRAHRNFWSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-17-5-2-7-20-22(13-17)30-25(24-21(28)8-3-9-23(24)33)31-26(20)32-11-4-6-18(15-32)14-29-27(34)36-19-10-12-35-16-19/h3,5,7-9,13,18-19,33H,2,4,6,10-12,14-16H2,1H3,(H,29,34).
What are the key properties of oxolan-3-yl N-[[1-[2-(2-fluoro-6-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]piperidin-3-yl]methyl]carbamate?
oxolan-3-yl N-[[1-[2-(2-fluoro-6-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]piperidin-3-yl]methyl]carbamate has a molecular weight of 494.57 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl N-[[1-[2-(2-fluoro-6-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 143198571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).