(14R)-14-[5-[5-chloro-2-(1,3-oxazol-5-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

C29H23ClFN5O3 — CID 139268802

IUPAC(14R)-14-[5-[5-chloro-2-(1,3-oxazol-5-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=C1CCCC[C@H](c2ccc(-c3cc(Cl)ccc3-c3cnco3)c[n+]2[O-])c2ncc([nH]2)-c2cc(F)ccc2N1
InChIInChI=1S/C29H23ClFN5O3/c30-18-6-8-20(27-14-32-16-39-27)22(11-18)17-5-10-26(36(38)15-17)21-3-1-2-4-28(37)34-24-9-7-19(31)12-23(24)25-13-33-29(21)35-25/h5-16,21H,1-4H2,(H,33,35)(H,34,37)/t21-/m1/s1
InChIKeyWGCNTVPWRMGTQZ-OAQYLSRUSA-N
MW543.99 g/mol
LogP6.47
Rot. Bonds3

About (14R)-14-[5-[5-chloro-2-(1,3-oxazol-5-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

(14R)-14-[5-[5-chloro-2-(1,3-oxazol-5-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 139268802) has the molecular formula C29H23ClFN5O3 and a molecular weight of 543.99 g/mol. Its IUPAC name is (14R)-14-[5-[5-chloro-2-(1,3-oxazol-5-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 Name(14R)-14-[5-[5-chloro-2-(1,3-oxazol-5-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 CID139268802
Molecular FormulaC29H23ClFN5O3
Molecular Weight543.99 g/mol
Exact Mass543.15
IUPAC Name(14R)-14-[5-[5-chloro-2-(1,3-oxazol-5-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=C1CCCC[C@H](c2ccc(-c3cc(Cl)ccc3-c3cnco3)c[n+]2[O-])c2ncc([nH]2)-c2cc(F)ccc2N1
InChIInChI=1S/C29H23ClFN5O3/c30-18-6-8-20(27-14-32-16-39-27)22(11-18)17-5-10-26(36(38)15-17)21-3-1-2-4-28(37)34-24-9-7-19(31)12-23(24)25-13-33-29(21)35-25/h5-16,21H,1-4H2,(H,33,35)(H,34,37)/t21-/m1/s1
InChIKeyWGCNTVPWRMGTQZ-OAQYLSRUSA-N
XLogP6.47
TPSA110.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.99
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (14R)-14-[5-[5-chloro-2-(1,3-oxazol-5-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14R)-14-[5-[5-chloro-2-(1,3-oxazol-5-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 (14R)-14-[5-[5-chloro-2-(1,3-oxazol-5-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 139268802) is (14R)-14-[5-[5-chloro-2-(1,3-oxazol-5-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 (14R)-14-[5-[5-chloro-2-(1,3-oxazol-5-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 (14R)-14-[5-[5-chloro-2-(1,3-oxazol-5-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=C1CCCC[C@H](c2ccc(-c3cc(Cl)ccc3-c3cnco3)c[n+]2[O-])c2ncc([nH]2)-c2cc(F)ccc2N1.
What is the InChIKey of (14R)-14-[5-[5-chloro-2-(1,3-oxazol-5-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 WGCNTVPWRMGTQZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H23ClFN5O3/c30-18-6-8-20(27-14-32-16-39-27)22(11-18)17-5-10-26(36(38)15-17)21-3-1-2-4-28(37)34-24-9-7-19(31)12-23(24)25-13-33-29(21)35-25/h5-16,21H,1-4H2,(H,33,35)(H,34,37)/t21-/m1/s1.
What are the key properties of (14R)-14-[5-[5-chloro-2-(1,3-oxazol-5-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?
(14R)-14-[5-[5-chloro-2-(1,3-oxazol-5-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 543.99 g/mol, XLogP of 6.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-14-[5-[5-chloro-2-(1,3-oxazol-5-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 139268802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).