1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[4-fluoro-3-(iodomethyl)phenyl]urea

C35H45FIN7O4 — CID 89327466

About 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[4-fluoro-3-(iodomethyl)phenyl]urea

1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[4-fluoro-3-(iodomethyl)phenyl]urea (PubChem CID 89327466) has the molecular formula C35H45FIN7O4 and a molecular weight of 773.69 g/mol. Its IUPAC name is 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[4-fluoro-3-(iodomethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[4-fluoro-3-(iodomethyl)phenyl]urea
• PubChem CID: 89327466
• Molecular Formula: C35H45FIN7O4
• Molecular Weight: 773.69 g/mol
• Exact Mass: 773.26
• IUPAC Name: 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[4-fluoro-3-(iodomethyl)phenyl]urea
• SMILES: O=C(Nc1ccc(F)c(CI)c1)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
• InChI: InChI=1S/C35H45FIN7O4/c36-29-9-8-26(20-25(29)22-37)38-34(47)39-31(33(46)43-18-10-27(11-19-43)41-14-4-1-5-15-41)21-32(45)42-16-12-28(13-17-42)44-23-24-6-2-3-7-30(24)40-35(44)48/h2-3,6-9,20,27-28,31H,1,4-5,10-19,21-23H2,(H,40,48)(H2,38,39,47)/t31-/m0/s1
• InChIKey: RQAAOOMASSGEJA-HKBQPEDESA-N
• XLogP: 5.16
• TPSA: 117.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.69
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[4-fluoro-3-(iodomethyl)phenyl]urea?

The IUPAC name of 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[4-fluoro-3-(iodomethyl)phenyl]urea (CID 89327466) is 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[4-fluoro-3-(iodomethyl)phenyl]urea.

What is the SMILES notation for 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[4-fluoro-3-(iodomethyl)phenyl]urea?

The canonical SMILES for 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[4-fluoro-3-(iodomethyl)phenyl]urea is O=C(Nc1ccc(F)c(CI)c1)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.

What is the InChIKey of 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[4-fluoro-3-(iodomethyl)phenyl]urea?

The InChIKey is RQAAOOMASSGEJA-HKBQPEDESA-N. The full InChI is InChI=1S/C35H45FIN7O4/c36-29-9-8-26(20-25(29)22-37)38-34(47)39-31(33(46)43-18-10-27(11-19-43)41-14-4-1-5-15-41)21-32(45)42-16-12-28(13-17-42)44-23-24-6-2-3-7-30(24)40-35(44)48/h2-3,6-9,20,27-28,31H,1,4-5,10-19,21-23H2,(H,40,48)(H2,38,39,47)/t31-/m0/s1.

What are the key properties of 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[4-fluoro-3-(iodomethyl)phenyl]urea?

1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[4-fluoro-3-(iodomethyl)phenyl]urea has a molecular weight of 773.69 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[4-fluoro-3-(iodomethyl)phenyl]urea is sourced from PubChem (CID 89327466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).