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

C23H18ClF2N3O3 — CID 138678759

IUPAC1-[(7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN2c3c(cnc4c(F)c(-c5c(O)cccc5F)c(Cl)cc34)OC[C@H]2C1
InChIInChI=1S/C23H18ClF2N3O3/c1-2-18(31)28-6-7-29-12(10-28)11-32-17-9-27-22-13(23(17)29)8-14(24)19(21(22)26)20-15(25)4-3-5-16(20)30/h2-5,8-9,12,30H,1,6-7,10-11H2/t12-/m1/s1
InChIKeyCXKJZZTXQSAOQP-GFCCVEGCSA-N
MW457.86 g/mol
LogP4.13
Rot. Bonds2

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

1-[(7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one (PubChem CID 138678759) has the molecular formula C23H18ClF2N3O3 and a molecular weight of 457.86 g/mol. Its IUPAC name is 1-[(7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one
PubChem CID138678759
Molecular FormulaC23H18ClF2N3O3
Molecular Weight457.86 g/mol
Exact Mass457.10
IUPAC Name1-[(7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN2c3c(cnc4c(F)c(-c5c(O)cccc5F)c(Cl)cc34)OC[C@H]2C1
InChIInChI=1S/C23H18ClF2N3O3/c1-2-18(31)28-6-7-29-12(10-28)11-32-17-9-27-22-13(23(17)29)8-14(24)19(21(22)26)20-15(25)4-3-5-16(20)30/h2-5,8-9,12,30H,1,6-7,10-11H2/t12-/m1/s1
InChIKeyCXKJZZTXQSAOQP-GFCCVEGCSA-N
XLogP4.13
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.86
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[(7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one (CID 138678759) is 1-[(7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one is C=CC(=O)N1CCN2c3c(cnc4c(F)c(-c5c(O)cccc5F)c(Cl)cc34)OC[C@H]2C1.
What is the InChIKey of 1-[(7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one?
The InChIKey is CXKJZZTXQSAOQP-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H18ClF2N3O3/c1-2-18(31)28-6-7-29-12(10-28)11-32-17-9-27-22-13(23(17)29)8-14(24)19(21(22)26)20-15(25)4-3-5-16(20)30/h2-5,8-9,12,30H,1,6-7,10-11H2/t12-/m1/s1.
What are the key properties of 1-[(7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one?
1-[(7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one has a molecular weight of 457.86 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one is sourced from PubChem (CID 138678759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).