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

C33H35N5O3 — CID 10769001

IUPAC1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-aminophenyl)urea
SMILESNc1cccc(NC(=O)NC2C(=O)N(CC34CC5CC(CC(C5)C3)C4)c3ccccc3N(c3ccccc3)C2=O)c1
InChIInChI=1S/C33H35N5O3/c34-24-7-6-8-25(16-24)35-32(41)36-29-30(39)37(20-33-17-21-13-22(18-33)15-23(14-21)19-33)27-11-4-5-12-28(27)38(31(29)40)26-9-2-1-3-10-26/h1-12,16,21-23,29H,13-15,17-20,34H2,(H2,35,36,41)
InChIKeyIVHJTYLSZAYNJH-UHFFFAOYSA-N
MW549.68 g/mol
LogP5.69
Rot. Bonds5

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

1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-aminophenyl)urea (PubChem CID 10769001) has the molecular formula C33H35N5O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-aminophenyl)urea.

Molecular Properties

Compound Name1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-aminophenyl)urea
PubChem CID10769001
Molecular FormulaC33H35N5O3
Molecular Weight549.68 g/mol
Exact Mass549.27
IUPAC Name1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-aminophenyl)urea
SMILESNc1cccc(NC(=O)NC2C(=O)N(CC34CC5CC(CC(C5)C3)C4)c3ccccc3N(c3ccccc3)C2=O)c1
InChIInChI=1S/C33H35N5O3/c34-24-7-6-8-25(16-24)35-32(41)36-29-30(39)37(20-33-17-21-13-22(18-33)15-23(14-21)19-33)27-11-4-5-12-28(27)38(31(29)40)26-9-2-1-3-10-26/h1-12,16,21-23,29H,13-15,17-20,34H2,(H2,35,36,41)
InChIKeyIVHJTYLSZAYNJH-UHFFFAOYSA-N
XLogP5.69
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-aminophenyl)urea?
The IUPAC name of 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-aminophenyl)urea (CID 10769001) is 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-aminophenyl)urea.
What is the SMILES notation for 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-aminophenyl)urea?
The canonical SMILES for 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-aminophenyl)urea is Nc1cccc(NC(=O)NC2C(=O)N(CC34CC5CC(CC(C5)C3)C4)c3ccccc3N(c3ccccc3)C2=O)c1.
What is the InChIKey of 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-aminophenyl)urea?
The InChIKey is IVHJTYLSZAYNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O3/c34-24-7-6-8-25(16-24)35-32(41)36-29-30(39)37(20-33-17-21-13-22(18-33)15-23(14-21)19-33)27-11-4-5-12-28(27)38(31(29)40)26-9-2-1-3-10-26/h1-12,16,21-23,29H,13-15,17-20,34H2,(H2,35,36,41).
What are the key properties of 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-aminophenyl)urea?
1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-aminophenyl)urea has a molecular weight of 549.68 g/mol, XLogP of 5.69, 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-(3-aminophenyl)urea is sourced from PubChem (CID 10769001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).