1-[5-(3-chloro-4-nitrobenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-2,2,2-trifluoroethanone

C21H13ClF3N3O4 — CID 54321538

IUPAC1-[5-(3-chloro-4-nitrobenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccc([N+](=O)[O-])c(Cl)c1)N1Cc2ccc(C(=O)C(F)(F)F)n2Cc2ccccc21
InChIInChI=1S/C21H13ClF3N3O4/c22-15-9-12(5-7-17(15)28(31)32)20(30)27-11-14-6-8-18(19(29)21(23,24)25)26(14)10-13-3-1-2-4-16(13)27/h1-9H,10-11H2
InChIKeySSAMDTYAZFFNDO-UHFFFAOYSA-N
MW463.80 g/mol
LogP5.00
Rot. Bonds3

About 1-[5-(3-chloro-4-nitrobenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-2,2,2-trifluoroethanone

1-[5-(3-chloro-4-nitrobenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-2,2,2-trifluoroethanone (PubChem CID 54321538) has the molecular formula C21H13ClF3N3O4 and a molecular weight of 463.80 g/mol. Its IUPAC name is 1-[5-(3-chloro-4-nitrobenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-(3-chloro-4-nitrobenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-2,2,2-trifluoroethanone
PubChem CID54321538
Molecular FormulaC21H13ClF3N3O4
Molecular Weight463.80 g/mol
Exact Mass463.05
IUPAC Name1-[5-(3-chloro-4-nitrobenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccc([N+](=O)[O-])c(Cl)c1)N1Cc2ccc(C(=O)C(F)(F)F)n2Cc2ccccc21
InChIInChI=1S/C21H13ClF3N3O4/c22-15-9-12(5-7-17(15)28(31)32)20(30)27-11-14-6-8-18(19(29)21(23,24)25)26(14)10-13-3-1-2-4-16(13)27/h1-9H,10-11H2
InChIKeySSAMDTYAZFFNDO-UHFFFAOYSA-N
XLogP5.00
TPSA85.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.80
LogP ≤ 55.00
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 1-[5-(3-chloro-4-nitrobenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-(3-chloro-4-nitrobenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-2,2,2-trifluoroethanone (CID 54321538) is 1-[5-(3-chloro-4-nitrobenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-(3-chloro-4-nitrobenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-(3-chloro-4-nitrobenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-2,2,2-trifluoroethanone is O=C(c1ccc([N+](=O)[O-])c(Cl)c1)N1Cc2ccc(C(=O)C(F)(F)F)n2Cc2ccccc21.
What is the InChIKey of 1-[5-(3-chloro-4-nitrobenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-2,2,2-trifluoroethanone?
The InChIKey is SSAMDTYAZFFNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N3O4/c22-15-9-12(5-7-17(15)28(31)32)20(30)27-11-14-6-8-18(19(29)21(23,24)25)26(14)10-13-3-1-2-4-16(13)27/h1-9H,10-11H2.
What are the key properties of 1-[5-(3-chloro-4-nitrobenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-2,2,2-trifluoroethanone?
1-[5-(3-chloro-4-nitrobenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-2,2,2-trifluoroethanone has a molecular weight of 463.80 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chloro-4-nitrobenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 54321538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).