4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[3-(7-methylindazol-1-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxamide

C36H41FN8O3 — CID 90791166

IUPAC4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[3-(7-methylindazol-1-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxamide
SMILESCc1ccccc1N1CCN(C(=O)C(Cn2ncc3cccc(C)c32)NC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)CC1
InChIInChI=1S/C36H41FN8O3/c1-24-7-3-4-12-31(24)41-17-19-42(20-18-41)34(46)30(23-45-33-25(2)8-5-9-26(33)21-38-45)39-35(47)43-15-13-28(14-16-43)44-22-27-10-6-11-29(37)32(27)40-36(44)48/h3-12,21,28,30H,13-20,22-23H2,1-2H3,(H,39,47)(H,40,48)
InChIKeyPHSXGMHCCJKVGK-UHFFFAOYSA-N
MW652.78 g/mol
LogP4.73
Rot. Bonds6

About 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[3-(7-methylindazol-1-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxamide

4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[3-(7-methylindazol-1-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxamide (PubChem CID 90791166) has the molecular formula C36H41FN8O3 and a molecular weight of 652.78 g/mol. Its IUPAC name is 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[3-(7-methylindazol-1-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[3-(7-methylindazol-1-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxamide
PubChem CID90791166
Molecular FormulaC36H41FN8O3
Molecular Weight652.78 g/mol
Exact Mass652.33
IUPAC Name4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[3-(7-methylindazol-1-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxamide
SMILESCc1ccccc1N1CCN(C(=O)C(Cn2ncc3cccc(C)c32)NC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)CC1
InChIInChI=1S/C36H41FN8O3/c1-24-7-3-4-12-31(24)41-17-19-42(20-18-41)34(46)30(23-45-33-25(2)8-5-9-26(33)21-38-45)39-35(47)43-15-13-28(14-16-43)44-22-27-10-6-11-29(37)32(27)40-36(44)48/h3-12,21,28,30H,13-20,22-23H2,1-2H3,(H,39,47)(H,40,48)
InChIKeyPHSXGMHCCJKVGK-UHFFFAOYSA-N
XLogP4.73
TPSA106.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.78
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[3-(7-methylindazol-1-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxamide with MolForge

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Related Compounds

2-[[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-2H-benzotriazol-5-yl)propanoic acid
CID 68685015
N-[3-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11490845
N-[1-[4-(4-fluorocyclohexyl)piperazin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 58984821
(2R)-4-[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
CID 70695974
N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 10077700
N-[3-(3,4-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 59260969
[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate;[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 158523065
N-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 4069653
N-[3-(3,7-dimethyl-2H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 58901615
N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 135347452
[3-[1-[[1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(propanoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl propanoate
CID 156767319
(2R)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid
CID 91050771

Frequently Asked Questions

What is the IUPAC name of 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[3-(7-methylindazol-1-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxamide?
The IUPAC name of 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[3-(7-methylindazol-1-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxamide (CID 90791166) is 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[3-(7-methylindazol-1-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[3-(7-methylindazol-1-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[3-(7-methylindazol-1-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxamide is Cc1ccccc1N1CCN(C(=O)C(Cn2ncc3cccc(C)c32)NC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)CC1.
What is the InChIKey of 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[3-(7-methylindazol-1-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxamide?
The InChIKey is PHSXGMHCCJKVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN8O3/c1-24-7-3-4-12-31(24)41-17-19-42(20-18-41)34(46)30(23-45-33-25(2)8-5-9-26(33)21-38-45)39-35(47)43-15-13-28(14-16-43)44-22-27-10-6-11-29(37)32(27)40-36(44)48/h3-12,21,28,30H,13-20,22-23H2,1-2H3,(H,39,47)(H,40,48).
What are the key properties of 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[3-(7-methylindazol-1-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxamide?
4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[3-(7-methylindazol-1-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxamide has a molecular weight of 652.78 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 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-[3-(7-methylindazol-1-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 90791166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).