8-bromo-N-(3,4-difluorophenyl)-1,1-dihydroxy-3,7-dimethyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide

C15H17BrF2N5O3+ — CID 175091718

IUPAC8-bromo-N-(3,4-difluorophenyl)-1,1-dihydroxy-3,7-dimethyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide
SMILESCN1CCc2c(c(Br)n(C)c2C(=O)Nc2ccc(F)c(F)c2)[N+](O)(O)N1
InChIInChI=1S/C15H16BrF2N5O3/c1-21-6-5-9-12(22(2)14(16)13(9)23(25,26)20-21)15(24)19-8-3-4-10(17)11(18)7-8/h3-4,7,20,25-26H,5-6H2,1-2H3/p+1
InChIKeyUXGWZJIEYWBPHZ-UHFFFAOYSA-O
MW433.23 g/mol
LogP2.31
Rot. Bonds2

About 8-bromo-N-(3,4-difluorophenyl)-1,1-dihydroxy-3,7-dimethyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide

8-bromo-N-(3,4-difluorophenyl)-1,1-dihydroxy-3,7-dimethyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide (PubChem CID 175091718) has the molecular formula C15H17BrF2N5O3+ and a molecular weight of 433.23 g/mol. Its IUPAC name is 8-bromo-N-(3,4-difluorophenyl)-1,1-dihydroxy-3,7-dimethyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide.

Molecular Properties

Compound Name8-bromo-N-(3,4-difluorophenyl)-1,1-dihydroxy-3,7-dimethyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide
PubChem CID175091718
Molecular FormulaC15H17BrF2N5O3+
Molecular Weight433.23 g/mol
Exact Mass432.05
IUPAC Name8-bromo-N-(3,4-difluorophenyl)-1,1-dihydroxy-3,7-dimethyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide
SMILESCN1CCc2c(c(Br)n(C)c2C(=O)Nc2ccc(F)c(F)c2)[N+](O)(O)N1
InChIInChI=1S/C15H16BrF2N5O3/c1-21-6-5-9-12(22(2)14(16)13(9)23(25,26)20-21)15(24)19-8-3-4-10(17)11(18)7-8/h3-4,7,20,25-26H,5-6H2,1-2H3/p+1
InChIKeyUXGWZJIEYWBPHZ-UHFFFAOYSA-O
XLogP2.31
TPSA89.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.23
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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4-N-tert-butyl-1-N-(3,4-difluorophenyl)benzene-1,4-dicarboxamide
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CID 66462669
(3S)-N-(3,4-difluorophenyl)-1-imino-3,7-dimethyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;methane;sulfane
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Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-(3,4-difluorophenyl)-1,1-dihydroxy-3,7-dimethyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide?
The IUPAC name of 8-bromo-N-(3,4-difluorophenyl)-1,1-dihydroxy-3,7-dimethyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide (CID 175091718) is 8-bromo-N-(3,4-difluorophenyl)-1,1-dihydroxy-3,7-dimethyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide.
What is the SMILES notation for 8-bromo-N-(3,4-difluorophenyl)-1,1-dihydroxy-3,7-dimethyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide?
The canonical SMILES for 8-bromo-N-(3,4-difluorophenyl)-1,1-dihydroxy-3,7-dimethyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide is CN1CCc2c(c(Br)n(C)c2C(=O)Nc2ccc(F)c(F)c2)[N+](O)(O)N1.
What is the InChIKey of 8-bromo-N-(3,4-difluorophenyl)-1,1-dihydroxy-3,7-dimethyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide?
The InChIKey is UXGWZJIEYWBPHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16BrF2N5O3/c1-21-6-5-9-12(22(2)14(16)13(9)23(25,26)20-21)15(24)19-8-3-4-10(17)11(18)7-8/h3-4,7,20,25-26H,5-6H2,1-2H3/p+1.
What are the key properties of 8-bromo-N-(3,4-difluorophenyl)-1,1-dihydroxy-3,7-dimethyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide?
8-bromo-N-(3,4-difluorophenyl)-1,1-dihydroxy-3,7-dimethyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide has a molecular weight of 433.23 g/mol, XLogP of 2.31, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-(3,4-difluorophenyl)-1,1-dihydroxy-3,7-dimethyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide is sourced from PubChem (CID 175091718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).