(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) cyanate

C16H11N3O2 — CID 134461148

IUPAC(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) cyanate
SMILESN#COC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C16H11N3O2/c17-10-21-16-15(20)18-13-9-5-4-8-12(13)14(19-16)11-6-2-1-3-7-11/h1-9,16H,(H,18,20)
InChIKeyYMFMNKCROZWGBY-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.30
Rot. Bonds2

About (2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) cyanate

(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) cyanate (PubChem CID 134461148) has the molecular formula C16H11N3O2 and a molecular weight of 277.28 g/mol. Its IUPAC name is (2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) cyanate.

Molecular Properties

Compound Name(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) cyanate
PubChem CID134461148
Molecular FormulaC16H11N3O2
Molecular Weight277.28 g/mol
Exact Mass277.09
IUPAC Name(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) cyanate
SMILESN#COC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C16H11N3O2/c17-10-21-16-15(20)18-13-9-5-4-8-12(13)14(19-16)11-6-2-1-3-7-11/h1-9,16H,(H,18,20)
InChIKeyYMFMNKCROZWGBY-UHFFFAOYSA-N
XLogP2.30
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate
CID 950560
3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;hydrobromide
CID 18917698
3-(diethylamino)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 11659534
(3S)-5-phenyl-3-(phenylmethoxymethyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 53325290
benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate
CID 22354565
5-(4-fluorophenyl)-3-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 69455524
(3S)-5-phenyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 146407007
1-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)propane-1-sulfonamide
CID 157136703
5-(4-bromophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23594951
4-[[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]oxy]-4-oxobutanoic acid
CID 644114
2-hydroxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
CID 5279184
N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1,2-oxazole-5-carboxamide
CID 10043226

Frequently Asked Questions

What is the IUPAC name of (2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) cyanate?
The IUPAC name of (2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) cyanate (CID 134461148) is (2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) cyanate.
What is the SMILES notation for (2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) cyanate?
The canonical SMILES for (2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) cyanate is N#COC1N=C(c2ccccc2)c2ccccc2NC1=O.
What is the InChIKey of (2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) cyanate?
The InChIKey is YMFMNKCROZWGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2/c17-10-21-16-15(20)18-13-9-5-4-8-12(13)14(19-16)11-6-2-1-3-7-11/h1-9,16H,(H,18,20).
What are the key properties of (2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) cyanate?
(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) cyanate has a molecular weight of 277.28 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) cyanate is sourced from PubChem (CID 134461148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).