(9S,13S)-13-[5-[2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C30H26ClF2N7O2 — CID 139268884

IUPAC(9S,13S)-13-[5-[2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@H]1CCC[C@H](c2ccc(-c3ccccc3-n3cc(Cl)nn3)c[n+]2[O-])c2cccc(c2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C30H26ClF2N7O2/c1-18-6-4-10-22(19-7-5-8-20(14-19)28-24(35-29(18)41)15-34-40(28)30(32)33)26-13-12-21(16-39(26)42)23-9-2-3-11-25(23)38-17-27(31)36-37-38/h2-3,5,7-9,11-18,22,30H,4,6,10H2,1H3,(H,35,41)/t18-,22-/m0/s1
InChIKeyFHGOUIMNKLXWAF-AVRDEDQJSA-N
MW590.03 g/mol
LogP6.37
Rot. Bonds4

About (9S,13S)-13-[5-[2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

(9S,13S)-13-[5-[2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 139268884) has the molecular formula C30H26ClF2N7O2 and a molecular weight of 590.03 g/mol. Its IUPAC name is (9S,13S)-13-[5-[2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

Compound Name(9S,13S)-13-[5-[2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID139268884
Molecular FormulaC30H26ClF2N7O2
Molecular Weight590.03 g/mol
Exact Mass589.18
IUPAC Name(9S,13S)-13-[5-[2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@H]1CCC[C@H](c2ccc(-c3ccccc3-n3cc(Cl)nn3)c[n+]2[O-])c2cccc(c2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C30H26ClF2N7O2/c1-18-6-4-10-22(19-7-5-8-20(14-19)28-24(35-29(18)41)15-34-40(28)30(32)33)26-13-12-21(16-39(26)42)23-9-2-3-11-25(23)38-17-27(31)36-37-38/h2-3,5,7-9,11-18,22,30H,4,6,10H2,1H3,(H,35,41)/t18-,22-/m0/s1
InChIKeyFHGOUIMNKLXWAF-AVRDEDQJSA-N
XLogP6.37
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.03
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (9S,13S)-13-[5-[2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The IUPAC name of (9S,13S)-13-[5-[2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 139268884) is (9S,13S)-13-[5-[2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.
What is the SMILES notation for (9S,13S)-13-[5-[2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The canonical SMILES for (9S,13S)-13-[5-[2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is C[C@H]1CCC[C@H](c2ccc(-c3ccccc3-n3cc(Cl)nn3)c[n+]2[O-])c2cccc(c2)-c2c(cnn2C(F)F)NC1=O.
What is the InChIKey of (9S,13S)-13-[5-[2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is FHGOUIMNKLXWAF-AVRDEDQJSA-N. The full InChI is InChI=1S/C30H26ClF2N7O2/c1-18-6-4-10-22(19-7-5-8-20(14-19)28-24(35-29(18)41)15-34-40(28)30(32)33)26-13-12-21(16-39(26)42)23-9-2-3-11-25(23)38-17-27(31)36-37-38/h2-3,5,7-9,11-18,22,30H,4,6,10H2,1H3,(H,35,41)/t18-,22-/m0/s1.
What are the key properties of (9S,13S)-13-[5-[2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
(9S,13S)-13-[5-[2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 590.03 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,13S)-13-[5-[2-(4-chlorotriazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 139268884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).