4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide

C34H42FN7O5 — CID 21102302

IUPAC4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide
SMILESO=C(NC(Cc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3cccc(F)c3NC2=O)CC1
InChIInChI=1S/C34H42FN7O5/c35-26-6-4-5-23-21-42(33(45)38-30(23)26)25-11-17-41(18-12-25)32(44)36-28(19-22-7-8-27-29(20-22)47-34(46)37-27)31(43)40-15-9-24(10-16-40)39-13-2-1-3-14-39/h4-8,20,24-25,28H,1-3,9-19,21H2,(H,36,44)(H,37,46)(H,38,45)
InChIKeyGSDQJIMCUDZTOG-UHFFFAOYSA-N
MW647.75 g/mol
LogP3.87
Rot. Bonds6

About 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide

4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide (PubChem CID 21102302) has the molecular formula C34H42FN7O5 and a molecular weight of 647.75 g/mol. Its IUPAC name is 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide
PubChem CID21102302
Molecular FormulaC34H42FN7O5
Molecular Weight647.75 g/mol
Exact Mass647.32
IUPAC Name4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide
SMILESO=C(NC(Cc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3cccc(F)c3NC2=O)CC1
InChIInChI=1S/C34H42FN7O5/c35-26-6-4-5-23-21-42(33(45)38-30(23)26)25-11-17-41(18-12-25)32(44)36-28(19-22-7-8-27-29(20-22)47-34(46)37-27)31(43)40-15-9-24(10-16-40)39-13-2-1-3-14-39/h4-8,20,24-25,28H,1-3,9-19,21H2,(H,36,44)(H,37,46)(H,38,45)
InChIKeyGSDQJIMCUDZTOG-UHFFFAOYSA-N
XLogP3.87
TPSA134.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.75
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide?
The IUPAC name of 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide (CID 21102302) is 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide is O=C(NC(Cc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3cccc(F)c3NC2=O)CC1.
What is the InChIKey of 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide?
The InChIKey is GSDQJIMCUDZTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN7O5/c35-26-6-4-5-23-21-42(33(45)38-30(23)26)25-11-17-41(18-12-25)32(44)36-28(19-22-7-8-27-29(20-22)47-34(46)37-27)31(43)40-15-9-24(10-16-40)39-13-2-1-3-14-39/h4-8,20,24-25,28H,1-3,9-19,21H2,(H,36,44)(H,37,46)(H,38,45).
What are the key properties of 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide?
4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 647.75 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 21102302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).