7-nitro-5-phenyl-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one

C20H20N4O3 — CID 57340968

IUPAC7-nitro-5-phenyl-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1CN1CCCC1
InChIInChI=1S/C20H20N4O3/c25-19-13-21-20(15-6-2-1-3-7-15)17-12-16(24(26)27)8-9-18(17)23(19)14-22-10-4-5-11-22/h1-3,6-9,12H,4-5,10-11,13-14H2
InChIKeyCUVPPONHRDLGFB-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.83
Rot. Bonds4

About 7-nitro-5-phenyl-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one

7-nitro-5-phenyl-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 57340968) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 7-nitro-5-phenyl-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-nitro-5-phenyl-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one
PubChem CID57340968
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name7-nitro-5-phenyl-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1CN1CCCC1
InChIInChI=1S/C20H20N4O3/c25-19-13-21-20(15-6-2-1-3-7-15)17-12-16(24(26)27)8-9-18(17)23(19)14-22-10-4-5-11-22/h1-3,6-9,12H,4-5,10-11,13-14H2
InChIKeyCUVPPONHRDLGFB-UHFFFAOYSA-N
XLogP2.83
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
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

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D 58SI
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1-(1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-(2-nitro-phenyl)-urea
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1-(1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-(4-nitro-phenyl)-urea
CID 10455302
1-(1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-(3-nitro-phenyl)-urea
CID 10455303
Menitrazepam
CID 189875
Ncx1-IN-1
CID 166626978
7-nitro-1-(1-methyl-4-piperidinyl)-1,3-dihydro-5-(2-fluorophenyl)-2H-1,4-benzdiazepin-2-one
CID 13450735

Frequently Asked Questions

What is the IUPAC name of 7-nitro-5-phenyl-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-nitro-5-phenyl-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one (CID 57340968) is 7-nitro-5-phenyl-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-nitro-5-phenyl-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-nitro-5-phenyl-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one is O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1CN1CCCC1.
What is the InChIKey of 7-nitro-5-phenyl-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is CUVPPONHRDLGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c25-19-13-21-20(15-6-2-1-3-7-15)17-12-16(24(26)27)8-9-18(17)23(19)14-22-10-4-5-11-22/h1-3,6-9,12H,4-5,10-11,13-14H2.
What are the key properties of 7-nitro-5-phenyl-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one?
7-nitro-5-phenyl-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 364.41 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-5-phenyl-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 57340968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).