[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl] acetate

C25H22N4O4 — CID 11744065

IUPAC[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl] acetate
SMILESCC(=O)Oc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIInChI=1S/C25H22N4O4/c1-16(30)33-19-12-8-11-18(15-19)26-25(32)28-23-24(31)29(2)21-14-7-6-13-20(21)22(27-23)17-9-4-3-5-10-17/h3-15,23H,1-2H3,(H2,26,28,32)/t23-/m0/s1
InChIKeyYUEMCZUWZQHRNJ-QHCPKHFHSA-N
MW442.48 g/mol
LogP3.57
Rot. Bonds4

About [3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl] acetate

[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl] acetate (PubChem CID 11744065) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is [3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl] acetate.

Molecular Properties

Compound Name[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl] acetate
PubChem CID11744065
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl] acetate
SMILESCC(=O)Oc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIInChI=1S/C25H22N4O4/c1-16(30)33-19-12-8-11-18(15-19)26-25(32)28-23-24(31)29(2)21-14-7-6-13-20(21)22(27-23)17-9-4-3-5-10-17/h3-15,23H,1-2H3,(H2,26,28,32)/t23-/m0/s1
InChIKeyYUEMCZUWZQHRNJ-QHCPKHFHSA-N
XLogP3.57
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl] acetate?
The IUPAC name of [3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl] acetate (CID 11744065) is [3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl] acetate.
What is the SMILES notation for [3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl] acetate?
The canonical SMILES for [3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl] acetate is CC(=O)Oc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1.
What is the InChIKey of [3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl] acetate?
The InChIKey is YUEMCZUWZQHRNJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-16(30)33-19-12-8-11-18(15-19)26-25(32)28-23-24(31)29(2)21-14-7-6-13-20(21)22(27-23)17-9-4-3-5-10-17/h3-15,23H,1-2H3,(H2,26,28,32)/t23-/m0/s1.
What are the key properties of [3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl] acetate?
[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl] acetate has a molecular weight of 442.48 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl] acetate is sourced from PubChem (CID 11744065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).