1-[1-[4-[1-[(2-ethyl-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-5-fluoro-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

C36H43FN4O6 — CID 10627984

IUPAC1-[1-[4-[1-[(2-ethyl-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-5-fluoro-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCCc1c(CN2CCC(Oc3cc(OC)c(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)cc3F)CC2)c(C)cc(C)[n+]1[O-]
InChIInChI=1S/C36H43FN4O6/c1-5-31-29(23(2)18-24(3)41(31)44)21-38-14-12-27(13-15-38)47-34-20-33(45-4)28(19-30(34)37)35(42)39-16-10-26(11-17-39)40-32-9-7-6-8-25(32)22-46-36(40)43/h6-9,18-20,26-27H,5,10-17,21-22H2,1-4H3
InChIKeyFVEMLZOMNFSTQP-UHFFFAOYSA-N
MW646.76 g/mol
LogP5.45
Rot. Bonds8

About 1-[1-[4-[1-[(2-ethyl-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-5-fluoro-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-[4-[1-[(2-ethyl-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-5-fluoro-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 10627984) has the molecular formula C36H43FN4O6 and a molecular weight of 646.76 g/mol. Its IUPAC name is 1-[1-[4-[1-[(2-ethyl-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-5-fluoro-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-[4-[1-[(2-ethyl-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-5-fluoro-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID10627984
Molecular FormulaC36H43FN4O6
Molecular Weight646.76 g/mol
Exact Mass646.32
IUPAC Name1-[1-[4-[1-[(2-ethyl-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-5-fluoro-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCCc1c(CN2CCC(Oc3cc(OC)c(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)cc3F)CC2)c(C)cc(C)[n+]1[O-]
InChIInChI=1S/C36H43FN4O6/c1-5-31-29(23(2)18-24(3)41(31)44)21-38-14-12-27(13-15-38)47-34-20-33(45-4)28(19-30(34)37)35(42)39-16-10-26(11-17-39)40-32-9-7-6-8-25(32)22-46-36(40)43/h6-9,18-20,26-27H,5,10-17,21-22H2,1-4H3
InChIKeyFVEMLZOMNFSTQP-UHFFFAOYSA-N
XLogP5.45
TPSA98.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.76
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-[1-[4-[1-[(2-ethyl-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-5-fluoro-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-[4-[1-[(2-ethyl-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-5-fluoro-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 10627984) is 1-[1-[4-[1-[(2-ethyl-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-5-fluoro-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-[4-[1-[(2-ethyl-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-5-fluoro-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-[4-[1-[(2-ethyl-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-5-fluoro-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is CCc1c(CN2CCC(Oc3cc(OC)c(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)cc3F)CC2)c(C)cc(C)[n+]1[O-].
What is the InChIKey of 1-[1-[4-[1-[(2-ethyl-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-5-fluoro-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is FVEMLZOMNFSTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FN4O6/c1-5-31-29(23(2)18-24(3)41(31)44)21-38-14-12-27(13-15-38)47-34-20-33(45-4)28(19-30(34)37)35(42)39-16-10-26(11-17-39)40-32-9-7-6-8-25(32)22-46-36(40)43/h6-9,18-20,26-27H,5,10-17,21-22H2,1-4H3.
What are the key properties of 1-[1-[4-[1-[(2-ethyl-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-5-fluoro-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-[4-[1-[(2-ethyl-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-5-fluoro-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 646.76 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[1-[(2-ethyl-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-5-fluoro-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 10627984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).