14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one

C29H23ClF3N7O2 — CID 139268786

IUPAC14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one
SMILESO=C1CCCCC(c2ccc(-c3cc(Cl)ccc3-n3cc(C(F)F)nn3)c[n+]2[O-])c2ncc([nH]2)-c2cc(F)ccc2N1
InChIInChI=1S/C29H23ClF3N7O2/c30-17-6-10-25(39-15-24(28(32)33)37-38-39)20(11-17)16-5-9-26(40(42)14-16)19-3-1-2-4-27(41)35-22-8-7-18(31)12-21(22)23-13-34-29(19)36-23/h5-15,19,28H,1-4H2,(H,34,36)(H,35,41)
InChIKeyMIFOAUXADAKDBK-UHFFFAOYSA-N
MW594.00 g/mol
LogP6.33
Rot. Bonds4

About 14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one

14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one (PubChem CID 139268786) has the molecular formula C29H23ClF3N7O2 and a molecular weight of 594.00 g/mol. Its IUPAC name is 14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one.

Molecular Properties

Compound Name14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one
PubChem CID139268786
Molecular FormulaC29H23ClF3N7O2
Molecular Weight594.00 g/mol
Exact Mass593.16
IUPAC Name14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one
SMILESO=C1CCCCC(c2ccc(-c3cc(Cl)ccc3-n3cc(C(F)F)nn3)c[n+]2[O-])c2ncc([nH]2)-c2cc(F)ccc2N1
InChIInChI=1S/C29H23ClF3N7O2/c30-17-6-10-25(39-15-24(28(32)33)37-38-39)20(11-17)16-5-9-26(40(42)14-16)19-3-1-2-4-27(41)35-22-8-7-18(31)12-21(22)23-13-34-29(19)36-23/h5-15,19,28H,1-4H2,(H,34,36)(H,35,41)
InChIKeyMIFOAUXADAKDBK-UHFFFAOYSA-N
XLogP6.33
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.00
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one?
The IUPAC name of 14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one (CID 139268786) is 14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-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 14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one?
The canonical SMILES for 14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one is O=C1CCCCC(c2ccc(-c3cc(Cl)ccc3-n3cc(C(F)F)nn3)c[n+]2[O-])c2ncc([nH]2)-c2cc(F)ccc2N1.
What is the InChIKey of 14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one?
The InChIKey is MIFOAUXADAKDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF3N7O2/c30-17-6-10-25(39-15-24(28(32)33)37-38-39)20(11-17)16-5-9-26(40(42)14-16)19-3-1-2-4-27(41)35-22-8-7-18(31)12-21(22)23-13-34-29(19)36-23/h5-15,19,28H,1-4H2,(H,34,36)(H,35,41).
What are the key properties of 14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one?
14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-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 594.00 g/mol, XLogP of 6.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-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 139268786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).