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

C33H34N4O3 — CID 10768658

IUPAC1-[1-(2-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1C(=O)N(CC2C3CC4CC(C3)CC2C4)c2ccccc2N(c2ccccc2)C1=O
InChIInChI=1S/C33H34N4O3/c38-31-30(35-33(40)34-25-9-3-1-4-10-25)32(39)37(26-11-5-2-6-12-26)29-14-8-7-13-28(29)36(31)20-27-23-16-21-15-22(18-23)19-24(27)17-21/h1-14,21-24,27,30H,15-20H2,(H2,34,35,40)
InChIKeyOSPBDIKHWUJZRP-UHFFFAOYSA-N
MW534.66 g/mol
LogP5.96
Rot. Bonds5

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

1-[1-(2-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea (PubChem CID 10768658) has the molecular formula C33H34N4O3 and a molecular weight of 534.66 g/mol. Its IUPAC name is 1-[1-(2-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-(2-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea
PubChem CID10768658
Molecular FormulaC33H34N4O3
Molecular Weight534.66 g/mol
Exact Mass534.26
IUPAC Name1-[1-(2-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1C(=O)N(CC2C3CC4CC(C3)CC2C4)c2ccccc2N(c2ccccc2)C1=O
InChIInChI=1S/C33H34N4O3/c38-31-30(35-33(40)34-25-9-3-1-4-10-25)32(39)37(26-11-5-2-6-12-26)29-14-8-7-13-28(29)36(31)20-27-23-16-21-15-22(18-23)19-24(27)17-21/h1-14,21-24,27,30H,15-20H2,(H2,34,35,40)
InChIKeyOSPBDIKHWUJZRP-UHFFFAOYSA-N
XLogP5.96
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[1-(2-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea?
The IUPAC name of 1-[1-(2-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea (CID 10768658) is 1-[1-(2-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[1-(2-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea?
The canonical SMILES for 1-[1-(2-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea is O=C(Nc1ccccc1)NC1C(=O)N(CC2C3CC4CC(C3)CC2C4)c2ccccc2N(c2ccccc2)C1=O.
What is the InChIKey of 1-[1-(2-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea?
The InChIKey is OSPBDIKHWUJZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O3/c38-31-30(35-33(40)34-25-9-3-1-4-10-25)32(39)37(26-11-5-2-6-12-26)29-14-8-7-13-28(29)36(31)20-27-23-16-21-15-22(18-23)19-24(27)17-21/h1-14,21-24,27,30H,15-20H2,(H2,34,35,40).
What are the key properties of 1-[1-(2-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea?
1-[1-(2-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea has a molecular weight of 534.66 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea is sourced from PubChem (CID 10768658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).