5-amino-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one

C26H22ClF2N5O2 — CID 139268789

IUPAC5-amino-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one
SMILESNc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1ncc-2[nH]1
InChIInChI=1S/C26H22ClF2N5O2/c27-18-8-9-19(28)24(25(18)29)14-5-10-22(34(36)13-14)17-3-1-2-4-23(35)32-20-11-15(30)6-7-16(20)21-12-31-26(17)33-21/h5-13,17H,1-4,30H2,(H,31,33)(H,32,35)
InChIKeyDWKQZTJLIGQXCW-UHFFFAOYSA-N
MW509.94 g/mol
LogP5.54
Rot. Bonds2

About 5-amino-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one

5-amino-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one (PubChem CID 139268789) has the molecular formula C26H22ClF2N5O2 and a molecular weight of 509.94 g/mol. Its IUPAC name is 5-amino-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one.

Molecular Properties

Compound Name5-amino-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one
PubChem CID139268789
Molecular FormulaC26H22ClF2N5O2
Molecular Weight509.94 g/mol
Exact Mass509.14
IUPAC Name5-amino-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one
SMILESNc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1ncc-2[nH]1
InChIInChI=1S/C26H22ClF2N5O2/c27-18-8-9-19(28)24(25(18)29)14-5-10-22(34(36)13-14)17-3-1-2-4-23(35)32-20-11-15(30)6-7-16(20)21-12-31-26(17)33-21/h5-13,17H,1-4,30H2,(H,31,33)(H,32,35)
InChIKeyDWKQZTJLIGQXCW-UHFFFAOYSA-N
XLogP5.54
TPSA110.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.94
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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 5-amino-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one?
The IUPAC name of 5-amino-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one (CID 139268789) is 5-amino-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one.
What is the SMILES notation for 5-amino-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one?
The canonical SMILES for 5-amino-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one is Nc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1ncc-2[nH]1.
What is the InChIKey of 5-amino-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one?
The InChIKey is DWKQZTJLIGQXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N5O2/c27-18-8-9-19(28)24(25(18)29)14-5-10-22(34(36)13-14)17-3-1-2-4-23(35)32-20-11-15(30)6-7-16(20)21-12-31-26(17)33-21/h5-13,17H,1-4,30H2,(H,31,33)(H,32,35).
What are the key properties of 5-amino-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one?
5-amino-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one has a molecular weight of 509.94 g/mol, XLogP of 5.54, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one is sourced from PubChem (CID 139268789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).