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

C22H17N5O4 — CID 5279355

IUPAC1-(4-nitrophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C22H17N5O4/c28-21-20(26-22(29)23-15-10-12-16(13-11-15)27(30)31)25-19(14-6-2-1-3-7-14)17-8-4-5-9-18(17)24-21/h1-13,20H,(H,24,28)(H2,23,26,29)
InChIKeyLOJVFRLTMRVTPX-UHFFFAOYSA-N
MW415.41 g/mol
LogP3.53
Rot. Bonds4

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

1-(4-nitrophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea (PubChem CID 5279355) has the molecular formula C22H17N5O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea
PubChem CID5279355
Molecular FormulaC22H17N5O4
Molecular Weight415.41 g/mol
Exact Mass415.13
IUPAC Name1-(4-nitrophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C22H17N5O4/c28-21-20(26-22(29)23-15-10-12-16(13-11-15)27(30)31)25-19(14-6-2-1-3-7-14)17-8-4-5-9-18(17)24-21/h1-13,20H,(H,24,28)(H2,23,26,29)
InChIKeyLOJVFRLTMRVTPX-UHFFFAOYSA-N
XLogP3.53
TPSA125.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromophenyl)methyl]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea
CID 5279351
2-hydroxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
CID 5279184
benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate
CID 22354565
benzenesulfonic acid;1-(2-fluorophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea
CID 23652481
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-nitrophenyl)urea
CID 10455303
2-amino-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-phenylacetamide
CID 66755771
N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)naphthalene-1-carboxamide
CID 14208215
N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1,2-oxazole-5-carboxamide
CID 10043226
(2S)-5-oxo-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)pyrrolidine-2-carboxamide
CID 22940585
3,4-dichloro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
CID 67868995
N-[5-(3-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-nitrobenzamide
CID 5279335
3-hydroxy-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 616119

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea?
The IUPAC name of 1-(4-nitrophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea (CID 5279355) is 1-(4-nitrophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea?
The canonical SMILES for 1-(4-nitrophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea is O=C(Nc1ccc([N+](=O)[O-])cc1)NC1N=C(c2ccccc2)c2ccccc2NC1=O.
What is the InChIKey of 1-(4-nitrophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea?
The InChIKey is LOJVFRLTMRVTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O4/c28-21-20(26-22(29)23-15-10-12-16(13-11-15)27(30)31)25-19(14-6-2-1-3-7-14)17-8-4-5-9-18(17)24-21/h1-13,20H,(H,24,28)(H2,23,26,29).
What are the key properties of 1-(4-nitrophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea?
1-(4-nitrophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea has a molecular weight of 415.41 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea is sourced from PubChem (CID 5279355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).