6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[1-(3-nitrophenyl)piperidin-4-yl]methanone

C24H24N4O3 — CID 46898537

IUPAC6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[1-(3-nitrophenyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2cccc([N+](=O)[O-])c2)CC1)N1Cc2cccn2Cc2ccccc21
InChIInChI=1S/C24H24N4O3/c29-24(18-10-13-25(14-11-18)20-6-3-7-21(15-20)28(30)31)27-17-22-8-4-12-26(22)16-19-5-1-2-9-23(19)27/h1-9,12,15,18H,10-11,13-14,16-17H2
InChIKeyQUCABIDSCKVINF-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.21
Rot. Bonds3

About 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[1-(3-nitrophenyl)piperidin-4-yl]methanone

6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[1-(3-nitrophenyl)piperidin-4-yl]methanone (PubChem CID 46898537) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[1-(3-nitrophenyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[1-(3-nitrophenyl)piperidin-4-yl]methanone
PubChem CID46898537
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[1-(3-nitrophenyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2cccc([N+](=O)[O-])c2)CC1)N1Cc2cccn2Cc2ccccc21
InChIInChI=1S/C24H24N4O3/c29-24(18-10-13-25(14-11-18)20-6-3-7-21(15-20)28(30)31)27-17-22-8-4-12-26(22)16-19-5-1-2-9-23(19)27/h1-9,12,15,18H,10-11,13-14,16-17H2
InChIKeyQUCABIDSCKVINF-UHFFFAOYSA-N
XLogP4.21
TPSA71.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.21
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 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[1-(3-nitrophenyl)piperidin-4-yl]methanone?
The IUPAC name of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[1-(3-nitrophenyl)piperidin-4-yl]methanone (CID 46898537) is 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[1-(3-nitrophenyl)piperidin-4-yl]methanone.
What is the SMILES notation for 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[1-(3-nitrophenyl)piperidin-4-yl]methanone?
The canonical SMILES for 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[1-(3-nitrophenyl)piperidin-4-yl]methanone is O=C(C1CCN(c2cccc([N+](=O)[O-])c2)CC1)N1Cc2cccn2Cc2ccccc21.
What is the InChIKey of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[1-(3-nitrophenyl)piperidin-4-yl]methanone?
The InChIKey is QUCABIDSCKVINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c29-24(18-10-13-25(14-11-18)20-6-3-7-21(15-20)28(30)31)27-17-22-8-4-12-26(22)16-19-5-1-2-9-23(19)27/h1-9,12,15,18H,10-11,13-14,16-17H2.
What are the key properties of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[1-(3-nitrophenyl)piperidin-4-yl]methanone?
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[1-(3-nitrophenyl)piperidin-4-yl]methanone has a molecular weight of 416.48 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[1-(3-nitrophenyl)piperidin-4-yl]methanone is sourced from PubChem (CID 46898537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).