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

C35H45FN8O3 — CID 58984821

About 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

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 (PubChem CID 58984821) has the molecular formula C35H45FN8O3 and a molecular weight of 644.80 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58984821
• Molecular Formula: C35H45FN8O3
• Molecular Weight: 644.80 g/mol
• Exact Mass: 644.36
• IUPAC Name: 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
• SMILES: Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCC(F)CC3)CC2)cc2cn[nH]c12
• InChI: InChI=1S/C35H45FN8O3/c1-23-18-24(19-26-21-37-40-32(23)26)20-31(33(45)42-16-14-41(15-17-42)28-8-6-27(36)7-9-28)39-34(46)43-12-10-29(11-13-43)44-22-25-4-2-3-5-30(25)38-35(44)47/h2-5,18-19,21,27-29,31H,6-17,20,22H2,1H3,(H,37,40)(H,38,47)(H,39,46)
• InChIKey: UVYGFRFFTWLAKD-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 116.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.80
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCC(F)CC3)CC2)cc2cn[nH]c12.

What is the InChIKey of 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?

The InChIKey is UVYGFRFFTWLAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45FN8O3/c1-23-18-24(19-26-21-37-40-32(23)26)20-31(33(45)42-16-14-41(15-17-42)28-8-6-27(36)7-9-28)39-34(46)43-12-10-29(11-13-43)44-22-25-4-2-3-5-30(25)38-35(44)47/h2-5,18-19,21,27-29,31H,6-17,20,22H2,1H3,(H,37,40)(H,38,47)(H,39,46).

What are the key properties of 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?

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 has a molecular weight of 644.80 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 58984821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).