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

C33H33N5O5 — CID 10793342

IUPAC1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-nitrophenyl)urea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O
InChIInChI=1S/C33H33N5O5/c39-30-29(35-32(41)34-24-7-6-10-26(16-24)38(42)43)31(40)37(25-8-2-1-3-9-25)28-12-5-4-11-27(28)36(30)20-33-17-21-13-22(18-33)15-23(14-21)19-33/h1-12,16,21-23,29H,13-15,17-20H2,(H2,34,35,41)
InChIKeyRXEYBUJREBXOGM-UHFFFAOYSA-N
MW579.66 g/mol
LogP6.01
Rot. Bonds6

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

1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-nitrophenyl)urea (PubChem CID 10793342) has the molecular formula C33H33N5O5 and a molecular weight of 579.66 g/mol. Its IUPAC name is 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-nitrophenyl)urea
PubChem CID10793342
Molecular FormulaC33H33N5O5
Molecular Weight579.66 g/mol
Exact Mass579.25
IUPAC Name1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-nitrophenyl)urea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O
InChIInChI=1S/C33H33N5O5/c39-30-29(35-32(41)34-24-7-6-10-26(16-24)38(42)43)31(40)37(25-8-2-1-3-9-25)28-12-5-4-11-27(28)36(30)20-33-17-21-13-22(18-33)15-23(14-21)19-33/h1-12,16,21-23,29H,13-15,17-20H2,(H2,34,35,41)
InChIKeyRXEYBUJREBXOGM-UHFFFAOYSA-N
XLogP6.01
TPSA124.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-nitrophenyl)urea?
The IUPAC name of 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-nitrophenyl)urea (CID 10793342) is 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-nitrophenyl)urea is O=C(Nc1cccc([N+](=O)[O-])c1)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-(3-nitrophenyl)urea?
The InChIKey is RXEYBUJREBXOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O5/c39-30-29(35-32(41)34-24-7-6-10-26(16-24)38(42)43)31(40)37(25-8-2-1-3-9-25)28-12-5-4-11-27(28)36(30)20-33-17-21-13-22(18-33)15-23(14-21)19-33/h1-12,16,21-23,29H,13-15,17-20H2,(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-(3-nitrophenyl)urea?
1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-nitrophenyl)urea has a molecular weight of 579.66 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-nitrophenyl)urea is sourced from PubChem (CID 10793342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).