N-[1-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

C34H35FN8O2 — CID 11250446

IUPACN-[1-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
SMILESCc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2nccn2Cc2ccc(F)cc2)cc2cn[nH]c12
InChIInChI=1S/C34H35FN8O2/c1-22-16-24(17-26-19-37-40-31(22)26)18-30(32-36-12-15-42(32)20-23-6-8-27(35)9-7-23)39-33(44)41-13-10-28(11-14-41)43-21-25-4-2-3-5-29(25)38-34(43)45/h2-9,12,15-17,19,28,30H,10-11,13-14,18,20-21H2,1H3,(H,37,40)(H,38,45)(H,39,44)
InChIKeyZZXHJYKDDQFFMU-UHFFFAOYSA-N
MW606.71 g/mol
LogP5.76
Rot. Bonds7

About N-[1-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

N-[1-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (PubChem CID 11250446) has the molecular formula C34H35FN8O2 and a molecular weight of 606.71 g/mol. Its IUPAC name is N-[1-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
PubChem CID11250446
Molecular FormulaC34H35FN8O2
Molecular Weight606.71 g/mol
Exact Mass606.29
IUPAC NameN-[1-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
SMILESCc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2nccn2Cc2ccc(F)cc2)cc2cn[nH]c12
InChIInChI=1S/C34H35FN8O2/c1-22-16-24(17-26-19-37-40-31(22)26)18-30(32-36-12-15-42(32)20-23-6-8-27(35)9-7-23)39-33(44)41-13-10-28(11-14-41)43-21-25-4-2-3-5-29(25)38-34(43)45/h2-9,12,15-17,19,28,30H,10-11,13-14,18,20-21H2,1H3,(H,37,40)(H,38,45)(H,39,44)
InChIKeyZZXHJYKDDQFFMU-UHFFFAOYSA-N
XLogP5.76
TPSA111.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.71
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[1-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (CID 11250446) is N-[1-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[1-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[1-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2nccn2Cc2ccc(F)cc2)cc2cn[nH]c12.
What is the InChIKey of N-[1-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The InChIKey is ZZXHJYKDDQFFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN8O2/c1-22-16-24(17-26-19-37-40-31(22)26)18-30(32-36-12-15-42(32)20-23-6-8-27(35)9-7-23)39-33(44)41-13-10-28(11-14-41)43-21-25-4-2-3-5-29(25)38-34(43)45/h2-9,12,15-17,19,28,30H,10-11,13-14,18,20-21H2,1H3,(H,37,40)(H,38,45)(H,39,44).
What are the key properties of N-[1-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
N-[1-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide has a molecular weight of 606.71 g/mol, XLogP of 5.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11250446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).