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

C27H24ClF2N5O2 — CID 139268811

IUPAC(14R)-5-amino-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one
SMILESCc1[nH]c2nc1-c1ccc(N)cc1NC(=O)CCCC[C@@H]2c1ccc(-c2c(F)ccc(Cl)c2F)c[n+]1[O-]
InChIInChI=1S/C27H24ClF2N5O2/c1-14-26-17-8-7-16(31)12-21(17)33-23(36)5-3-2-4-18(27(32-14)34-26)22-11-6-15(13-35(22)37)24-20(29)10-9-19(28)25(24)30/h6-13,18H,2-5,31H2,1H3,(H,32,34)(H,33,36)/t18-/m1/s1
InChIKeyOLHHQMRNSGUPLQ-GOSISDBHSA-N
MW523.97 g/mol
LogP5.84
Rot. Bonds2

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

(14R)-5-amino-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one (PubChem CID 139268811) has the molecular formula C27H24ClF2N5O2 and a molecular weight of 523.97 g/mol. Its IUPAC name is (14R)-5-amino-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one.

Molecular Properties

Compound Name(14R)-5-amino-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one
PubChem CID139268811
Molecular FormulaC27H24ClF2N5O2
Molecular Weight523.97 g/mol
Exact Mass523.16
IUPAC Name(14R)-5-amino-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one
SMILESCc1[nH]c2nc1-c1ccc(N)cc1NC(=O)CCCC[C@@H]2c1ccc(-c2c(F)ccc(Cl)c2F)c[n+]1[O-]
InChIInChI=1S/C27H24ClF2N5O2/c1-14-26-17-8-7-16(31)12-21(17)33-23(36)5-3-2-4-18(27(32-14)34-26)22-11-6-15(13-35(22)37)24-20(29)10-9-19(28)25(24)30/h6-13,18H,2-5,31H2,1H3,(H,32,34)(H,33,36)/t18-/m1/s1
InChIKeyOLHHQMRNSGUPLQ-GOSISDBHSA-N
XLogP5.84
TPSA110.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.97
LogP ≤ 55.84
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 (14R)-5-amino-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one?
The IUPAC name of (14R)-5-amino-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one (CID 139268811) is (14R)-5-amino-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one.
What is the SMILES notation for (14R)-5-amino-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one?
The canonical SMILES for (14R)-5-amino-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one is Cc1[nH]c2nc1-c1ccc(N)cc1NC(=O)CCCC[C@@H]2c1ccc(-c2c(F)ccc(Cl)c2F)c[n+]1[O-].
What is the InChIKey of (14R)-5-amino-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one?
The InChIKey is OLHHQMRNSGUPLQ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H24ClF2N5O2/c1-14-26-17-8-7-16(31)12-21(17)33-23(36)5-3-2-4-18(27(32-14)34-26)22-11-6-15(13-35(22)37)24-20(29)10-9-19(28)25(24)30/h6-13,18H,2-5,31H2,1H3,(H,32,34)(H,33,36)/t18-/m1/s1.
What are the key properties of (14R)-5-amino-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one?
(14R)-5-amino-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one has a molecular weight of 523.97 g/mol, XLogP of 5.84, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-5-amino-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one is sourced from PubChem (CID 139268811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).