5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-7-nitro-3H-1,4-benzodiazepin-2-one

C21H21FN4O3 — CID 13450735

IUPAC5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-7-nitro-3H-1,4-benzodiazepin-2-one
SMILESCN1CCC(N2C(=O)CN=C(c3ccccc3F)c3cc([N+](=O)[O-])ccc32)CC1
InChIInChI=1S/C21H21FN4O3/c1-24-10-8-14(9-11-24)25-19-7-6-15(26(28)29)12-17(19)21(23-13-20(25)27)16-4-2-3-5-18(16)22/h2-7,12,14H,8-11,13H2,1H3
InChIKeyVRTRZYPTSGWFSH-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.01
Rot. Bonds3

About 5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-7-nitro-3H-1,4-benzodiazepin-2-one

5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-7-nitro-3H-1,4-benzodiazepin-2-one (PubChem CID 13450735) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-7-nitro-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-7-nitro-3H-1,4-benzodiazepin-2-one
PubChem CID13450735
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-7-nitro-3H-1,4-benzodiazepin-2-one
SMILESCN1CCC(N2C(=O)CN=C(c3ccccc3F)c3cc([N+](=O)[O-])ccc32)CC1
InChIInChI=1S/C21H21FN4O3/c1-24-10-8-14(9-11-24)25-19-7-6-15(26(28)29)12-17(19)21(23-13-20(25)27)16-4-2-3-5-18(16)22/h2-7,12,14H,8-11,13H2,1H3
InChIKeyVRTRZYPTSGWFSH-UHFFFAOYSA-N
XLogP3.01
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-7-nitro-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-7-nitro-3H-1,4-benzodiazepin-2-one (CID 13450735) is 5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-7-nitro-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-7-nitro-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-7-nitro-3H-1,4-benzodiazepin-2-one is CN1CCC(N2C(=O)CN=C(c3ccccc3F)c3cc([N+](=O)[O-])ccc32)CC1.
What is the InChIKey of 5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-7-nitro-3H-1,4-benzodiazepin-2-one?
The InChIKey is VRTRZYPTSGWFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-24-10-8-14(9-11-24)25-19-7-6-15(26(28)29)12-17(19)21(23-13-20(25)27)16-4-2-3-5-18(16)22/h2-7,12,14H,8-11,13H2,1H3.
What are the key properties of 5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-7-nitro-3H-1,4-benzodiazepin-2-one?
5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-7-nitro-3H-1,4-benzodiazepin-2-one has a molecular weight of 396.42 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-7-nitro-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 13450735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).