1-[5-(1-adamantylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(4-fluorophenyl)urea

C33H40FN5O4 — CID 56673524

IUPAC1-[5-(1-adamantylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)NC1C(=O)N(CCN2CCOCC2)c2ccccc2N(CC23CC4CC(CC(C4)C2)C3)C1=O
InChIInChI=1S/C33H40FN5O4/c34-25-5-7-26(8-6-25)35-32(42)36-29-30(40)38(10-9-37-11-13-43-14-12-37)27-3-1-2-4-28(27)39(31(29)41)21-33-18-22-15-23(19-33)17-24(16-22)20-33/h1-8,22-24,29H,9-21H2,(H2,35,36,42)
InChIKeyCQZCZDQNWSMZQD-UHFFFAOYSA-N
MW589.71 g/mol
LogP4.24
Rot. Bonds7

About 1-[5-(1-adamantylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(4-fluorophenyl)urea

1-[5-(1-adamantylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(4-fluorophenyl)urea (PubChem CID 56673524) has the molecular formula C33H40FN5O4 and a molecular weight of 589.71 g/mol. Its IUPAC name is 1-[5-(1-adamantylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[5-(1-adamantylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(4-fluorophenyl)urea
PubChem CID56673524
Molecular FormulaC33H40FN5O4
Molecular Weight589.71 g/mol
Exact Mass589.31
IUPAC Name1-[5-(1-adamantylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)NC1C(=O)N(CCN2CCOCC2)c2ccccc2N(CC23CC4CC(CC(C4)C2)C3)C1=O
InChIInChI=1S/C33H40FN5O4/c34-25-5-7-26(8-6-25)35-32(42)36-29-30(40)38(10-9-37-11-13-43-14-12-37)27-3-1-2-4-28(27)39(31(29)41)21-33-18-22-15-23(19-33)17-24(16-22)20-33/h1-8,22-24,29H,9-21H2,(H2,35,36,42)
InChIKeyCQZCZDQNWSMZQD-UHFFFAOYSA-N
XLogP4.24
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.71
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-adamantylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[5-(1-adamantylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(4-fluorophenyl)urea (CID 56673524) is 1-[5-(1-adamantylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[5-(1-adamantylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[5-(1-adamantylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)NC1C(=O)N(CCN2CCOCC2)c2ccccc2N(CC23CC4CC(CC(C4)C2)C3)C1=O.
What is the InChIKey of 1-[5-(1-adamantylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(4-fluorophenyl)urea?
The InChIKey is CQZCZDQNWSMZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN5O4/c34-25-5-7-26(8-6-25)35-32(42)36-29-30(40)38(10-9-37-11-13-43-14-12-37)27-3-1-2-4-28(27)39(31(29)41)21-33-18-22-15-23(19-33)17-24(16-22)20-33/h1-8,22-24,29H,9-21H2,(H2,35,36,42).
What are the key properties of 1-[5-(1-adamantylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(4-fluorophenyl)urea?
1-[5-(1-adamantylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(4-fluorophenyl)urea has a molecular weight of 589.71 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-adamantylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 56673524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).