4-[3,5-difluoro-2-[1-[(3-fluoro-5-methyl-8-tricyclo[8.4.2.02,7]hexadeca-1(15),2(7),3,5,11,13-hexaenyl)methyl]pyridin-1-ium-2-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one

C37H31F3N2O2+2 — CID 91496095

IUPAC4-[3,5-difluoro-2-[1-[(3-fluoro-5-methyl-8-tricyclo[8.4.2.02,7]hexadeca-1(15),2(7),3,5,11,13-hexaenyl)methyl]pyridin-1-ium-2-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
SMILESCc1cc(F)c2c(c1)C(C[n+]1ccccc1-c1c(F)cc(F)cc1C1COC(=O)c3cccc[n+]31)CC1C=CC=CC2=CC1
InChIInChI=1S/C37H31F3N2O2/c1-23-16-28-26(18-24-8-2-3-9-25(13-12-24)35(28)30(39)17-23)21-41-14-6-4-10-32(41)36-29(19-27(38)20-31(36)40)34-22-44-37(43)33-11-5-7-15-42(33)34/h2-11,13-17,19-20,24,26,34H,12,18,21-22H2,1H3/q+2
InChIKeyBKRJHTFBPVCNMC-UHFFFAOYSA-N
MW592.66 g/mol
LogP7.12
Rot. Bonds4

About 4-[3,5-difluoro-2-[1-[(3-fluoro-5-methyl-8-tricyclo[8.4.2.02,7]hexadeca-1(15),2(7),3,5,11,13-hexaenyl)methyl]pyridin-1-ium-2-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one

4-[3,5-difluoro-2-[1-[(3-fluoro-5-methyl-8-tricyclo[8.4.2.02,7]hexadeca-1(15),2(7),3,5,11,13-hexaenyl)methyl]pyridin-1-ium-2-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one (PubChem CID 91496095) has the molecular formula C37H31F3N2O2+2 and a molecular weight of 592.66 g/mol. Its IUPAC name is 4-[3,5-difluoro-2-[1-[(3-fluoro-5-methyl-8-tricyclo[8.4.2.02,7]hexadeca-1(15),2(7),3,5,11,13-hexaenyl)methyl]pyridin-1-ium-2-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one.

Molecular Properties

Compound Name4-[3,5-difluoro-2-[1-[(3-fluoro-5-methyl-8-tricyclo[8.4.2.02,7]hexadeca-1(15),2(7),3,5,11,13-hexaenyl)methyl]pyridin-1-ium-2-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
PubChem CID91496095
Molecular FormulaC37H31F3N2O2+2
Molecular Weight592.66 g/mol
Exact Mass592.23
IUPAC Name4-[3,5-difluoro-2-[1-[(3-fluoro-5-methyl-8-tricyclo[8.4.2.02,7]hexadeca-1(15),2(7),3,5,11,13-hexaenyl)methyl]pyridin-1-ium-2-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
SMILESCc1cc(F)c2c(c1)C(C[n+]1ccccc1-c1c(F)cc(F)cc1C1COC(=O)c3cccc[n+]31)CC1C=CC=CC2=CC1
InChIInChI=1S/C37H31F3N2O2/c1-23-16-28-26(18-24-8-2-3-9-25(13-12-24)35(28)30(39)17-23)21-41-14-6-4-10-32(41)36-29(19-27(38)20-31(36)40)34-22-44-37(43)33-11-5-7-15-42(33)34/h2-11,13-17,19-20,24,26,34H,12,18,21-22H2,1H3/q+2
InChIKeyBKRJHTFBPVCNMC-UHFFFAOYSA-N
XLogP7.12
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[3,5-difluoro-2-[1-[(3-fluoro-5-methyl-8-tricyclo[8.4.2.02,7]hexadeca-1(15),2(7),3,5,11,13-hexaenyl)methyl]pyridin-1-ium-2-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-difluoro-2-[1-[(3-fluoro-5-methyl-8-tricyclo[8.4.2.02,7]hexadeca-1(15),2(7),3,5,11,13-hexaenyl)methyl]pyridin-1-ium-2-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one?
The IUPAC name of 4-[3,5-difluoro-2-[1-[(3-fluoro-5-methyl-8-tricyclo[8.4.2.02,7]hexadeca-1(15),2(7),3,5,11,13-hexaenyl)methyl]pyridin-1-ium-2-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one (CID 91496095) is 4-[3,5-difluoro-2-[1-[(3-fluoro-5-methyl-8-tricyclo[8.4.2.02,7]hexadeca-1(15),2(7),3,5,11,13-hexaenyl)methyl]pyridin-1-ium-2-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one.
What is the SMILES notation for 4-[3,5-difluoro-2-[1-[(3-fluoro-5-methyl-8-tricyclo[8.4.2.02,7]hexadeca-1(15),2(7),3,5,11,13-hexaenyl)methyl]pyridin-1-ium-2-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one?
The canonical SMILES for 4-[3,5-difluoro-2-[1-[(3-fluoro-5-methyl-8-tricyclo[8.4.2.02,7]hexadeca-1(15),2(7),3,5,11,13-hexaenyl)methyl]pyridin-1-ium-2-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one is Cc1cc(F)c2c(c1)C(C[n+]1ccccc1-c1c(F)cc(F)cc1C1COC(=O)c3cccc[n+]31)CC1C=CC=CC2=CC1.
What is the InChIKey of 4-[3,5-difluoro-2-[1-[(3-fluoro-5-methyl-8-tricyclo[8.4.2.02,7]hexadeca-1(15),2(7),3,5,11,13-hexaenyl)methyl]pyridin-1-ium-2-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one?
The InChIKey is BKRJHTFBPVCNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F3N2O2/c1-23-16-28-26(18-24-8-2-3-9-25(13-12-24)35(28)30(39)17-23)21-41-14-6-4-10-32(41)36-29(19-27(38)20-31(36)40)34-22-44-37(43)33-11-5-7-15-42(33)34/h2-11,13-17,19-20,24,26,34H,12,18,21-22H2,1H3/q+2.
What are the key properties of 4-[3,5-difluoro-2-[1-[(3-fluoro-5-methyl-8-tricyclo[8.4.2.02,7]hexadeca-1(15),2(7),3,5,11,13-hexaenyl)methyl]pyridin-1-ium-2-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one?
4-[3,5-difluoro-2-[1-[(3-fluoro-5-methyl-8-tricyclo[8.4.2.02,7]hexadeca-1(15),2(7),3,5,11,13-hexaenyl)methyl]pyridin-1-ium-2-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one has a molecular weight of 592.66 g/mol, XLogP of 7.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-difluoro-2-[1-[(3-fluoro-5-methyl-8-tricyclo[8.4.2.02,7]hexadeca-1(15),2(7),3,5,11,13-hexaenyl)methyl]pyridin-1-ium-2-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one is sourced from PubChem (CID 91496095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).