1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(4-hydroxyphenyl)urea

C33H34N4O4 — CID 10370321

IUPAC1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(4-hydroxyphenyl)urea
SMILESO=C(Nc1ccc(O)cc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O
InChIInChI=1S/C33H34N4O4/c38-26-12-10-24(11-13-26)34-32(41)35-29-30(39)36(20-33-17-21-14-22(18-33)16-23(15-21)19-33)27-8-4-5-9-28(27)37(31(29)40)25-6-2-1-3-7-25/h1-13,21-23,29,38H,14-20H2,(H2,34,35,41)
InChIKeyQCWVVOITFSBPBE-UHFFFAOYSA-N
MW550.66 g/mol
LogP5.81
Rot. Bonds5

About 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(4-hydroxyphenyl)urea

1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(4-hydroxyphenyl)urea (PubChem CID 10370321) has the molecular formula C33H34N4O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(4-hydroxyphenyl)urea.

Molecular Properties

Compound Name1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(4-hydroxyphenyl)urea
PubChem CID10370321
Molecular FormulaC33H34N4O4
Molecular Weight550.66 g/mol
Exact Mass550.26
IUPAC Name1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(4-hydroxyphenyl)urea
SMILESO=C(Nc1ccc(O)cc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O
InChIInChI=1S/C33H34N4O4/c38-26-12-10-24(11-13-26)34-32(41)35-29-30(39)36(20-33-17-21-14-22(18-33)16-23(15-21)19-33)27-8-4-5-9-28(27)37(31(29)40)25-6-2-1-3-7-25/h1-13,21-23,29,38H,14-20H2,(H2,34,35,41)
InChIKeyQCWVVOITFSBPBE-UHFFFAOYSA-N
XLogP5.81
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(4-hydroxyphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(4-hydroxyphenyl)urea?
The IUPAC name of 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(4-hydroxyphenyl)urea (CID 10370321) is 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(4-hydroxyphenyl)urea.
What is the SMILES notation for 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(4-hydroxyphenyl)urea?
The canonical SMILES for 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(4-hydroxyphenyl)urea is O=C(Nc1ccc(O)cc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O.
What is the InChIKey of 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(4-hydroxyphenyl)urea?
The InChIKey is QCWVVOITFSBPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O4/c38-26-12-10-24(11-13-26)34-32(41)35-29-30(39)36(20-33-17-21-14-22(18-33)16-23(15-21)19-33)27-8-4-5-9-28(27)37(31(29)40)25-6-2-1-3-7-25/h1-13,21-23,29,38H,14-20H2,(H2,34,35,41).
What are the key properties of 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(4-hydroxyphenyl)urea?
1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(4-hydroxyphenyl)urea has a molecular weight of 550.66 g/mol, XLogP of 5.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(4-hydroxyphenyl)urea is sourced from PubChem (CID 10370321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).