(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylic acid

C22H19ClFN3O5 — CID 138678984

IUPAC(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylic acid
SMILESCOc1c(Cl)c(-c2c(O)cccc2F)cc2ncc3c(c12)N1CCN(C(=O)O)C[C@@H]1CO3
InChIInChI=1S/C22H19ClFN3O5/c1-31-21-18-14(7-12(19(21)23)17-13(24)3-2-4-15(17)28)25-8-16-20(18)27-6-5-26(22(29)30)9-11(27)10-32-16/h2-4,7-8,11,28H,5-6,9-10H2,1H3,(H,29,30)/t11-/m1/s1
InChIKeyYBQVSCJJRVHCCX-LLVKDONJSA-N
MW459.86 g/mol
LogP3.97
Rot. Bonds2

About (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylic acid

(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylic acid (PubChem CID 138678984) has the molecular formula C22H19ClFN3O5 and a molecular weight of 459.86 g/mol. Its IUPAC name is (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylic acid.

Molecular Properties

Compound Name(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylic acid
PubChem CID138678984
Molecular FormulaC22H19ClFN3O5
Molecular Weight459.86 g/mol
Exact Mass459.10
IUPAC Name(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylic acid
SMILESCOc1c(Cl)c(-c2c(O)cccc2F)cc2ncc3c(c12)N1CCN(C(=O)O)C[C@@H]1CO3
InChIInChI=1S/C22H19ClFN3O5/c1-31-21-18-14(7-12(19(21)23)17-13(24)3-2-4-15(17)28)25-8-16-20(18)27-6-5-26(22(29)30)9-11(27)10-32-16/h2-4,7-8,11,28H,5-6,9-10H2,1H3,(H,29,30)/t11-/m1/s1
InChIKeyYBQVSCJJRVHCCX-LLVKDONJSA-N
XLogP3.97
TPSA95.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.86
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylic acid?
The IUPAC name of (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylic acid (CID 138678984) is (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylic acid.
What is the SMILES notation for (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylic acid?
The canonical SMILES for (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylic acid is COc1c(Cl)c(-c2c(O)cccc2F)cc2ncc3c(c12)N1CCN(C(=O)O)C[C@@H]1CO3.
What is the InChIKey of (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylic acid?
The InChIKey is YBQVSCJJRVHCCX-LLVKDONJSA-N. The full InChI is InChI=1S/C22H19ClFN3O5/c1-31-21-18-14(7-12(19(21)23)17-13(24)3-2-4-15(17)28)25-8-16-20(18)27-6-5-26(22(29)30)9-11(27)10-32-16/h2-4,7-8,11,28H,5-6,9-10H2,1H3,(H,29,30)/t11-/m1/s1.
What are the key properties of (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylic acid?
(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylic acid has a molecular weight of 459.86 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylic acid is sourced from PubChem (CID 138678984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).