N-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

C35H29F3N4O3 — CID 10232599

IUPACN-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
SMILESCc1cc(C(=O)N2Cc3ccc(C(=O)N(C)Cc4ccc[n+]([O-])c4)n3Cc3ccccc32)ccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C35H29F3N4O3/c1-23-18-25(13-15-28(23)29-10-4-5-11-30(29)35(36,37)38)33(43)42-22-27-14-16-32(41(27)21-26-9-3-6-12-31(26)42)34(44)39(2)19-24-8-7-17-40(45)20-24/h3-18,20H,19,21-22H2,1-2H3
InChIKeyHZJBGLSLLHNEFC-UHFFFAOYSA-N
MW610.64 g/mol
LogP6.60
Rot. Bonds5

About N-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

N-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (PubChem CID 10232599) has the molecular formula C35H29F3N4O3 and a molecular weight of 610.64 g/mol. Its IUPAC name is N-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

Compound NameN-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
PubChem CID10232599
Molecular FormulaC35H29F3N4O3
Molecular Weight610.64 g/mol
Exact Mass610.22
IUPAC NameN-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
SMILESCc1cc(C(=O)N2Cc3ccc(C(=O)N(C)Cc4ccc[n+]([O-])c4)n3Cc3ccccc32)ccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C35H29F3N4O3/c1-23-18-25(13-15-28(23)29-10-4-5-11-30(29)35(36,37)38)33(43)42-22-27-14-16-32(41(27)21-26-9-3-6-12-31(26)42)34(44)39(2)19-24-8-7-17-40(45)20-24/h3-18,20H,19,21-22H2,1-2H3
InChIKeyHZJBGLSLLHNEFC-UHFFFAOYSA-N
XLogP6.60
TPSA72.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.64
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
The IUPAC name of N-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (CID 10232599) is N-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.
What is the SMILES notation for N-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
The canonical SMILES for N-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is Cc1cc(C(=O)N2Cc3ccc(C(=O)N(C)Cc4ccc[n+]([O-])c4)n3Cc3ccccc32)ccc1-c1ccccc1C(F)(F)F.
What is the InChIKey of N-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
The InChIKey is HZJBGLSLLHNEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N4O3/c1-23-18-25(13-15-28(23)29-10-4-5-11-30(29)35(36,37)38)33(43)42-22-27-14-16-32(41(27)21-26-9-3-6-12-31(26)42)34(44)39(2)19-24-8-7-17-40(45)20-24/h3-18,20H,19,21-22H2,1-2H3.
What are the key properties of N-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
N-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide has a molecular weight of 610.64 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 10232599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).