6-bromo-6-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]cyclohexa-2,4-diene-1-carboxamide

C26H22BrN3O2 — CID 70344172

IUPAC6-bromo-6-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]cyclohexa-2,4-diene-1-carboxamide
SMILESNC(=O)C1C=CC=CC1(Br)c1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1
InChIInChI=1S/C26H22BrN3O2/c27-26(14-4-3-8-22(26)24(28)31)20-12-10-18(11-13-20)25(32)30-17-21-7-5-15-29(21)16-19-6-1-2-9-23(19)30/h1-15,22H,16-17H2,(H2,28,31)
InChIKeyARXBDHALOOMDID-UHFFFAOYSA-N
MW488.39 g/mol
LogP4.51
Rot. Bonds3

About 6-bromo-6-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]cyclohexa-2,4-diene-1-carboxamide

6-bromo-6-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]cyclohexa-2,4-diene-1-carboxamide (PubChem CID 70344172) has the molecular formula C26H22BrN3O2 and a molecular weight of 488.39 g/mol. Its IUPAC name is 6-bromo-6-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name6-bromo-6-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]cyclohexa-2,4-diene-1-carboxamide
PubChem CID70344172
Molecular FormulaC26H22BrN3O2
Molecular Weight488.39 g/mol
Exact Mass487.09
IUPAC Name6-bromo-6-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]cyclohexa-2,4-diene-1-carboxamide
SMILESNC(=O)C1C=CC=CC1(Br)c1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1
InChIInChI=1S/C26H22BrN3O2/c27-26(14-4-3-8-22(26)24(28)31)20-12-10-18(11-13-20)25(32)30-17-21-7-5-15-29(21)16-19-6-1-2-9-23(19)30/h1-15,22H,16-17H2,(H2,28,31)
InChIKeyARXBDHALOOMDID-UHFFFAOYSA-N
XLogP4.51
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.39
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-6-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 6-bromo-6-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]cyclohexa-2,4-diene-1-carboxamide (CID 70344172) is 6-bromo-6-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 6-bromo-6-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 6-bromo-6-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]cyclohexa-2,4-diene-1-carboxamide is NC(=O)C1C=CC=CC1(Br)c1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1.
What is the InChIKey of 6-bromo-6-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is ARXBDHALOOMDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN3O2/c27-26(14-4-3-8-22(26)24(28)31)20-12-10-18(11-13-20)25(32)30-17-21-7-5-15-29(21)16-19-6-1-2-9-23(19)30/h1-15,22H,16-17H2,(H2,28,31).
What are the key properties of 6-bromo-6-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]cyclohexa-2,4-diene-1-carboxamide?
6-bromo-6-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 488.39 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-6-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 70344172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).