7-fluoro-2-[(7-fluoro-1-methyl-2,3-dihydrobenzo[h]quinolin-1-ium-10-yl)oxy]-2-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene

C29H22F2N2O2+2 — CID 91473146

IUPAC7-fluoro-2-[(7-fluoro-1-methyl-2,3-dihydrobenzo[h]quinolin-1-ium-10-yl)oxy]-2-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene
SMILESC[N+]1=c2c(ccc3c(F)ccc(OC4(C)Oc5ccc(F)c6ccc7ccc[n+]4c7c56)c23)=CCC1
InChIInChI=1S/C29H22F2N2O2/c1-29(33-16-4-6-18-8-10-20-22(31)12-14-24(35-29)26(20)28(18)33)34-23-13-11-21(30)19-9-7-17-5-3-15-32(2)27(17)25(19)23/h4-14,16H,3,15H2,1-2H3/q+2
InChIKeyIDLOIUYFNLFZPF-UHFFFAOYSA-N
MW468.50 g/mol
LogP4.12
Rot. Bonds2

About 7-fluoro-2-[(7-fluoro-1-methyl-2,3-dihydrobenzo[h]quinolin-1-ium-10-yl)oxy]-2-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene

7-fluoro-2-[(7-fluoro-1-methyl-2,3-dihydrobenzo[h]quinolin-1-ium-10-yl)oxy]-2-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene (PubChem CID 91473146) has the molecular formula C29H22F2N2O2+2 and a molecular weight of 468.50 g/mol. Its IUPAC name is 7-fluoro-2-[(7-fluoro-1-methyl-2,3-dihydrobenzo[h]quinolin-1-ium-10-yl)oxy]-2-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene.

Molecular Properties

Compound Name7-fluoro-2-[(7-fluoro-1-methyl-2,3-dihydrobenzo[h]quinolin-1-ium-10-yl)oxy]-2-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene
PubChem CID91473146
Molecular FormulaC29H22F2N2O2+2
Molecular Weight468.50 g/mol
Exact Mass468.16
IUPAC Name7-fluoro-2-[(7-fluoro-1-methyl-2,3-dihydrobenzo[h]quinolin-1-ium-10-yl)oxy]-2-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene
SMILESC[N+]1=c2c(ccc3c(F)ccc(OC4(C)Oc5ccc(F)c6ccc7ccc[n+]4c7c56)c23)=CCC1
InChIInChI=1S/C29H22F2N2O2/c1-29(33-16-4-6-18-8-10-20-22(31)12-14-24(35-29)26(20)28(18)33)34-23-13-11-21(30)19-9-7-17-5-3-15-32(2)27(17)25(19)23/h4-14,16H,3,15H2,1-2H3/q+2
InChIKeyIDLOIUYFNLFZPF-UHFFFAOYSA-N
XLogP4.12
TPSA25.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[(7-fluoro-1-methyl-2,3-dihydrobenzo[h]quinolin-1-ium-10-yl)oxy]-2-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene?
The IUPAC name of 7-fluoro-2-[(7-fluoro-1-methyl-2,3-dihydrobenzo[h]quinolin-1-ium-10-yl)oxy]-2-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene (CID 91473146) is 7-fluoro-2-[(7-fluoro-1-methyl-2,3-dihydrobenzo[h]quinolin-1-ium-10-yl)oxy]-2-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene.
What is the SMILES notation for 7-fluoro-2-[(7-fluoro-1-methyl-2,3-dihydrobenzo[h]quinolin-1-ium-10-yl)oxy]-2-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene?
The canonical SMILES for 7-fluoro-2-[(7-fluoro-1-methyl-2,3-dihydrobenzo[h]quinolin-1-ium-10-yl)oxy]-2-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene is C[N+]1=c2c(ccc3c(F)ccc(OC4(C)Oc5ccc(F)c6ccc7ccc[n+]4c7c56)c23)=CCC1.
What is the InChIKey of 7-fluoro-2-[(7-fluoro-1-methyl-2,3-dihydrobenzo[h]quinolin-1-ium-10-yl)oxy]-2-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene?
The InChIKey is IDLOIUYFNLFZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N2O2/c1-29(33-16-4-6-18-8-10-20-22(31)12-14-24(35-29)26(20)28(18)33)34-23-13-11-21(30)19-9-7-17-5-3-15-32(2)27(17)25(19)23/h4-14,16H,3,15H2,1-2H3/q+2.
What are the key properties of 7-fluoro-2-[(7-fluoro-1-methyl-2,3-dihydrobenzo[h]quinolin-1-ium-10-yl)oxy]-2-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene?
7-fluoro-2-[(7-fluoro-1-methyl-2,3-dihydrobenzo[h]quinolin-1-ium-10-yl)oxy]-2-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene has a molecular weight of 468.50 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[(7-fluoro-1-methyl-2,3-dihydrobenzo[h]quinolin-1-ium-10-yl)oxy]-2-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene is sourced from PubChem (CID 91473146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).