N-[[1-[(6-fluoronaphthalen-2-yl)methyl]pyridin-1-ium-4-yl]carbamoyl]quinoline-6-carboxamide bromide

C27H20BrFN4O2 — CID 88509688

IUPACN-[[1-[(6-fluoronaphthalen-2-yl)methyl]pyridin-1-ium-4-yl]carbamoyl]quinoline-6-carboxamide bromide
SMILESO=C(NC(=O)c1ccc2ncccc2c1)Nc1cc[n+](Cc2ccc3cc(F)ccc3c2)cc1.[Br-]
InChIInChI=1S/C27H19FN4O2.BrH/c28-23-7-5-19-14-18(3-4-20(19)16-23)17-32-12-9-24(10-13-32)30-27(34)31-26(33)22-6-8-25-21(15-22)2-1-11-29-25;/h1-16H,17H2,(H,31,33,34);1H
InChIKeyUAYDTMYZPIBQPV-UHFFFAOYSA-N
MW531.39 g/mol
LogP1.83
Rot. Bonds4

About N-[[1-[(6-fluoronaphthalen-2-yl)methyl]pyridin-1-ium-4-yl]carbamoyl]quinoline-6-carboxamide bromide

N-[[1-[(6-fluoronaphthalen-2-yl)methyl]pyridin-1-ium-4-yl]carbamoyl]quinoline-6-carboxamide bromide (PubChem CID 88509688) has the molecular formula C27H20BrFN4O2 and a molecular weight of 531.39 g/mol. Its IUPAC name is N-[[1-[(6-fluoronaphthalen-2-yl)methyl]pyridin-1-ium-4-yl]carbamoyl]quinoline-6-carboxamide bromide.

Molecular Properties

Compound NameN-[[1-[(6-fluoronaphthalen-2-yl)methyl]pyridin-1-ium-4-yl]carbamoyl]quinoline-6-carboxamide bromide
PubChem CID88509688
Molecular FormulaC27H20BrFN4O2
Molecular Weight531.39 g/mol
Exact Mass530.08
IUPAC NameN-[[1-[(6-fluoronaphthalen-2-yl)methyl]pyridin-1-ium-4-yl]carbamoyl]quinoline-6-carboxamide bromide
SMILESO=C(NC(=O)c1ccc2ncccc2c1)Nc1cc[n+](Cc2ccc3cc(F)ccc3c2)cc1.[Br-]
InChIInChI=1S/C27H19FN4O2.BrH/c28-23-7-5-19-14-18(3-4-20(19)16-23)17-32-12-9-24(10-13-32)30-27(34)31-26(33)22-6-8-25-21(15-22)2-1-11-29-25;/h1-16H,17H2,(H,31,33,34);1H
InChIKeyUAYDTMYZPIBQPV-UHFFFAOYSA-N
XLogP1.83
TPSA74.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.39
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]quinoline-6-carboxamide
CID 59192191
N-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-6-methoxynaphthalene-2-carboxamide chloride
CID 162671228
N-pyridin-4-ylquinoline-6-carboxamide
CID 53313330
2-(3-fluorophenyl)-1-quinolin-6-ylethanone
CID 63096139
N-(4-iodophenyl)quinoline-6-carboxamide
CID 60723213
N-[[4-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxamide
CID 71822071
1-(4-fluorophenyl)-3-(2-quinolin-6-yloxyethyl)urea
CID 112975869
N-(3-bromo-4-fluorophenyl)quinoline-6-carboxamide
CID 115661425
N-(2-chloroethyl)quinoline-6-carboxamide
CID 62874874
2-(3-bromo-5-fluorophenyl)-1-quinolin-6-ylethanone
CID 79699269
N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]quinoline-6-carboxamide
CID 70081589
N-[[3-(2-methylpropyl)phenyl]methyl]quinoline-6-carboxamide
CID 58387959

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(6-fluoronaphthalen-2-yl)methyl]pyridin-1-ium-4-yl]carbamoyl]quinoline-6-carboxamide bromide?
The IUPAC name of N-[[1-[(6-fluoronaphthalen-2-yl)methyl]pyridin-1-ium-4-yl]carbamoyl]quinoline-6-carboxamide bromide (CID 88509688) is N-[[1-[(6-fluoronaphthalen-2-yl)methyl]pyridin-1-ium-4-yl]carbamoyl]quinoline-6-carboxamide bromide.
What is the SMILES notation for N-[[1-[(6-fluoronaphthalen-2-yl)methyl]pyridin-1-ium-4-yl]carbamoyl]quinoline-6-carboxamide bromide?
The canonical SMILES for N-[[1-[(6-fluoronaphthalen-2-yl)methyl]pyridin-1-ium-4-yl]carbamoyl]quinoline-6-carboxamide bromide is O=C(NC(=O)c1ccc2ncccc2c1)Nc1cc[n+](Cc2ccc3cc(F)ccc3c2)cc1.[Br-].
What is the InChIKey of N-[[1-[(6-fluoronaphthalen-2-yl)methyl]pyridin-1-ium-4-yl]carbamoyl]quinoline-6-carboxamide bromide?
The InChIKey is UAYDTMYZPIBQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN4O2.BrH/c28-23-7-5-19-14-18(3-4-20(19)16-23)17-32-12-9-24(10-13-32)30-27(34)31-26(33)22-6-8-25-21(15-22)2-1-11-29-25;/h1-16H,17H2,(H,31,33,34);1H.
What are the key properties of N-[[1-[(6-fluoronaphthalen-2-yl)methyl]pyridin-1-ium-4-yl]carbamoyl]quinoline-6-carboxamide bromide?
N-[[1-[(6-fluoronaphthalen-2-yl)methyl]pyridin-1-ium-4-yl]carbamoyl]quinoline-6-carboxamide bromide has a molecular weight of 531.39 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(6-fluoronaphthalen-2-yl)methyl]pyridin-1-ium-4-yl]carbamoyl]quinoline-6-carboxamide bromide is sourced from PubChem (CID 88509688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).