(7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one

C20H15ClF2N4O2 — CID 138678913

IUPAC(7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
SMILESO=C1Nc2cnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc3c2N2CCNC[C@H]12
InChIInChI=1S/C20H15ClF2N4O2/c21-10-6-9-18(17(23)15(10)16-11(22)2-1-3-14(16)28)25-7-12-19(9)27-5-4-24-8-13(27)20(29)26-12/h1-3,6-7,13,24,28H,4-5,8H2,(H,26,29)/t13-/m1/s1
InChIKeyCFACMJBICCYBCC-CYBMUJFWSA-N
MW416.82 g/mol
LogP3.27
Rot. Bonds1

About (7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one

(7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one (PubChem CID 138678913) has the molecular formula C20H15ClF2N4O2 and a molecular weight of 416.82 g/mol. Its IUPAC name is (7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one.

Molecular Properties

Compound Name(7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
PubChem CID138678913
Molecular FormulaC20H15ClF2N4O2
Molecular Weight416.82 g/mol
Exact Mass416.09
IUPAC Name(7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
SMILESO=C1Nc2cnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc3c2N2CCNC[C@H]12
InChIInChI=1S/C20H15ClF2N4O2/c21-10-6-9-18(17(23)15(10)16-11(22)2-1-3-14(16)28)25-7-12-19(9)27-5-4-24-8-13(27)20(29)26-12/h1-3,6-7,13,24,28H,4-5,8H2,(H,26,29)/t13-/m1/s1
InChIKeyCFACMJBICCYBCC-CYBMUJFWSA-N
XLogP3.27
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one?
The IUPAC name of (7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one (CID 138678913) is (7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one.
What is the SMILES notation for (7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one?
The canonical SMILES for (7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one is O=C1Nc2cnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc3c2N2CCNC[C@H]12.
What is the InChIKey of (7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one?
The InChIKey is CFACMJBICCYBCC-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H15ClF2N4O2/c21-10-6-9-18(17(23)15(10)16-11(22)2-1-3-14(16)28)25-7-12-19(9)27-5-4-24-8-13(27)20(29)26-12/h1-3,6-7,13,24,28H,4-5,8H2,(H,26,29)/t13-/m1/s1.
What are the key properties of (7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one?
(7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one has a molecular weight of 416.82 g/mol, XLogP of 3.27, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one is sourced from PubChem (CID 138678913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).