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-(2-fluorophenyl)urea

C34H44FN7O4 — CID 58864506

IUPAC1-[(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-(2-fluorophenyl)urea
SMILESO=C(Nc1ccccc1F)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C34H44FN7O4/c35-27-9-3-5-11-29(27)36-33(45)37-30(32(44)41-20-12-25(13-21-41)39-16-6-1-7-17-39)22-31(43)40-18-14-26(15-19-40)42-23-24-8-2-4-10-28(24)38-34(42)46/h2-5,8-11,25-26,30H,1,6-7,12-23H2,(H,38,46)(H2,36,37,45)/t30-/m0/s1
InChIKeyUMEJHAKQJWHBGO-PMERELPUSA-N
MW633.77 g/mol
LogP4.22
Rot. Bonds7

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-(2-fluorophenyl)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-(2-fluorophenyl)urea (PubChem CID 58864506) has the molecular formula C34H44FN7O4 and a molecular weight of 633.77 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-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(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-(2-fluorophenyl)urea
PubChem CID58864506
Molecular FormulaC34H44FN7O4
Molecular Weight633.77 g/mol
Exact Mass633.34
IUPAC Name1-[(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-(2-fluorophenyl)urea
SMILESO=C(Nc1ccccc1F)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C34H44FN7O4/c35-27-9-3-5-11-29(27)36-33(45)37-30(32(44)41-20-12-25(13-21-41)39-16-6-1-7-17-39)22-31(43)40-18-14-26(15-19-40)42-23-24-8-2-4-10-28(24)38-34(42)46/h2-5,8-11,25-26,30H,1,6-7,12-23H2,(H,38,46)(H2,36,37,45)/t30-/m0/s1
InChIKeyUMEJHAKQJWHBGO-PMERELPUSA-N
XLogP4.22
TPSA117.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.77
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-(2-fluorophenyl)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-(2-fluorophenyl)urea (CID 58864506) 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-(2-fluorophenyl)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-(2-fluorophenyl)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-(2-fluorophenyl)urea is O=C(Nc1ccccc1F)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-(2-fluorophenyl)urea?
The InChIKey is UMEJHAKQJWHBGO-PMERELPUSA-N. The full InChI is InChI=1S/C34H44FN7O4/c35-27-9-3-5-11-29(27)36-33(45)37-30(32(44)41-20-12-25(13-21-41)39-16-6-1-7-17-39)22-31(43)40-18-14-26(15-19-40)42-23-24-8-2-4-10-28(24)38-34(42)46/h2-5,8-11,25-26,30H,1,6-7,12-23H2,(H,38,46)(H2,36,37,45)/t30-/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-(2-fluorophenyl)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-(2-fluorophenyl)urea has a molecular weight of 633.77 g/mol, XLogP of 4.22, 7 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-(2-fluorophenyl)urea is sourced from PubChem (CID 58864506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).