4-fluoro-20-methyl-17-[(4-oxidomorpholin-4-ium-4-yl)methyl]-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene

C25H22FN2O3+ — CID 71477432

IUPAC4-fluoro-20-methyl-17-[(4-oxidomorpholin-4-ium-4-yl)methyl]-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
SMILESC[n+]1c2c3c(cccc3c3ccc(C[N+]4([O-])CCOCC4)cc31)Oc1ccc(F)cc1-2
InChIInChI=1S/C25H22FN2O3/c1-27-21-13-16(15-28(29)9-11-30-12-10-28)5-7-18(21)19-3-2-4-23-24(19)25(27)20-14-17(26)6-8-22(20)31-23/h2-8,13-14H,9-12,15H2,1H3/q+1
InChIKeyHKXRPGJIGJUGPQ-UHFFFAOYSA-N
MW417.46 g/mol
LogP4.57
Rot. Bonds2

About 4-fluoro-20-methyl-17-[(4-oxidomorpholin-4-ium-4-yl)methyl]-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene

4-fluoro-20-methyl-17-[(4-oxidomorpholin-4-ium-4-yl)methyl]-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene (PubChem CID 71477432) has the molecular formula C25H22FN2O3+ and a molecular weight of 417.46 g/mol. Its IUPAC name is 4-fluoro-20-methyl-17-[(4-oxidomorpholin-4-ium-4-yl)methyl]-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name4-fluoro-20-methyl-17-[(4-oxidomorpholin-4-ium-4-yl)methyl]-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
PubChem CID71477432
Molecular FormulaC25H22FN2O3+
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name4-fluoro-20-methyl-17-[(4-oxidomorpholin-4-ium-4-yl)methyl]-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
SMILESC[n+]1c2c3c(cccc3c3ccc(C[N+]4([O-])CCOCC4)cc31)Oc1ccc(F)cc1-2
InChIInChI=1S/C25H22FN2O3/c1-27-21-13-16(15-28(29)9-11-30-12-10-28)5-7-18(21)19-3-2-4-23-24(19)25(27)20-14-17(26)6-8-22(20)31-23/h2-8,13-14H,9-12,15H2,1H3/q+1
InChIKeyHKXRPGJIGJUGPQ-UHFFFAOYSA-N
XLogP4.57
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-20-methyl-17-[(4-oxidomorpholin-4-ium-4-yl)methyl]-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene?
The IUPAC name of 4-fluoro-20-methyl-17-[(4-oxidomorpholin-4-ium-4-yl)methyl]-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene (CID 71477432) is 4-fluoro-20-methyl-17-[(4-oxidomorpholin-4-ium-4-yl)methyl]-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene.
What is the SMILES notation for 4-fluoro-20-methyl-17-[(4-oxidomorpholin-4-ium-4-yl)methyl]-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene?
The canonical SMILES for 4-fluoro-20-methyl-17-[(4-oxidomorpholin-4-ium-4-yl)methyl]-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene is C[n+]1c2c3c(cccc3c3ccc(C[N+]4([O-])CCOCC4)cc31)Oc1ccc(F)cc1-2.
What is the InChIKey of 4-fluoro-20-methyl-17-[(4-oxidomorpholin-4-ium-4-yl)methyl]-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene?
The InChIKey is HKXRPGJIGJUGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN2O3/c1-27-21-13-16(15-28(29)9-11-30-12-10-28)5-7-18(21)19-3-2-4-23-24(19)25(27)20-14-17(26)6-8-22(20)31-23/h2-8,13-14H,9-12,15H2,1H3/q+1.
What are the key properties of 4-fluoro-20-methyl-17-[(4-oxidomorpholin-4-ium-4-yl)methyl]-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene?
4-fluoro-20-methyl-17-[(4-oxidomorpholin-4-ium-4-yl)methyl]-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene has a molecular weight of 417.46 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-20-methyl-17-[(4-oxidomorpholin-4-ium-4-yl)methyl]-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene is sourced from PubChem (CID 71477432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).