4,15-difluoro-20-methyl-17-pyrimidin-5-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene

C24H14F2N3O+ — CID 71165302

IUPAC4,15-difluoro-20-methyl-17-pyrimidin-5-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene
SMILESC[n+]1c2c3c(cccc3c3c(F)cc(-c4cncnc4)cc31)Oc1ccc(F)cc1-2
InChIInChI=1S/C24H14F2N3O/c1-29-19-8-13(14-10-27-12-28-11-14)7-18(26)22(19)16-3-2-4-21-23(16)24(29)17-9-15(25)5-6-20(17)30-21/h2-12H,1H3/q+1
InChIKeyOJDVDYGDJZDBKK-UHFFFAOYSA-N
MW398.39 g/mol
LogP5.33
Rot. Bonds1

About 4,15-difluoro-20-methyl-17-pyrimidin-5-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene

4,15-difluoro-20-methyl-17-pyrimidin-5-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene (PubChem CID 71165302) has the molecular formula C24H14F2N3O+ and a molecular weight of 398.39 g/mol. Its IUPAC name is 4,15-difluoro-20-methyl-17-pyrimidin-5-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene.

Molecular Properties

Compound Name4,15-difluoro-20-methyl-17-pyrimidin-5-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene
PubChem CID71165302
Molecular FormulaC24H14F2N3O+
Molecular Weight398.39 g/mol
Exact Mass398.11
IUPAC Name4,15-difluoro-20-methyl-17-pyrimidin-5-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene
SMILESC[n+]1c2c3c(cccc3c3c(F)cc(-c4cncnc4)cc31)Oc1ccc(F)cc1-2
InChIInChI=1S/C24H14F2N3O/c1-29-19-8-13(14-10-27-12-28-11-14)7-18(26)22(19)16-3-2-4-21-23(16)24(29)17-9-15(25)5-6-20(17)30-21/h2-12H,1H3/q+1
InChIKeyOJDVDYGDJZDBKK-UHFFFAOYSA-N
XLogP5.33
TPSA38.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.39
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 4,15-difluoro-20-methyl-17-pyrimidin-5-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene?
The IUPAC name of 4,15-difluoro-20-methyl-17-pyrimidin-5-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene (CID 71165302) is 4,15-difluoro-20-methyl-17-pyrimidin-5-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene.
What is the SMILES notation for 4,15-difluoro-20-methyl-17-pyrimidin-5-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene?
The canonical SMILES for 4,15-difluoro-20-methyl-17-pyrimidin-5-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene is C[n+]1c2c3c(cccc3c3c(F)cc(-c4cncnc4)cc31)Oc1ccc(F)cc1-2.
What is the InChIKey of 4,15-difluoro-20-methyl-17-pyrimidin-5-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene?
The InChIKey is OJDVDYGDJZDBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F2N3O/c1-29-19-8-13(14-10-27-12-28-11-14)7-18(26)22(19)16-3-2-4-21-23(16)24(29)17-9-15(25)5-6-20(17)30-21/h2-12H,1H3/q+1.
What are the key properties of 4,15-difluoro-20-methyl-17-pyrimidin-5-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene?
4,15-difluoro-20-methyl-17-pyrimidin-5-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene has a molecular weight of 398.39 g/mol, XLogP of 5.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,15-difluoro-20-methyl-17-pyrimidin-5-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene is sourced from PubChem (CID 71165302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).