1-[(7R)-16-chloro-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

C23H19ClFN3O3 — CID 138678890

IUPAC1-[(7R)-16-chloro-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(cnc4cc(-c5c(O)cccc5F)c(Cl)cc34)OC[C@H]2C1
InChIInChI=1S/C23H19ClFN3O3/c1-2-21(30)27-6-7-28-13(11-27)12-31-20-10-26-18-9-14(16(24)8-15(18)23(20)28)22-17(25)4-3-5-19(22)29/h2-5,8-10,13,29H,1,6-7,11-12H2/t13-/m1/s1
InChIKeyJTOFAQWGXSZNJH-CYBMUJFWSA-N
MW439.87 g/mol
LogP4.00
Rot. Bonds2

About 1-[(7R)-16-chloro-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-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 138678890) has the molecular formula C23H19ClFN3O3 and a molecular weight of 439.87 g/mol. Its IUPAC name is 1-[(7R)-16-chloro-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-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 CID138678890
Molecular FormulaC23H19ClFN3O3
Molecular Weight439.87 g/mol
Exact Mass439.11
IUPAC Name1-[(7R)-16-chloro-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(cnc4cc(-c5c(O)cccc5F)c(Cl)cc34)OC[C@H]2C1
InChIInChI=1S/C23H19ClFN3O3/c1-2-21(30)27-6-7-28-13(11-27)12-31-20-10-26-18-9-14(16(24)8-15(18)23(20)28)22-17(25)4-3-5-19(22)29/h2-5,8-10,13,29H,1,6-7,11-12H2/t13-/m1/s1
InChIKeyJTOFAQWGXSZNJH-CYBMUJFWSA-N
XLogP4.00
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.87
LogP ≤ 54.00
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-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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Related Compounds

KRAS G12C inhibitor 15
CID 138678754
KRAS G12C inhibitor 14
CID 138678756
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
1-[(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-14-methoxy-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 138678764
1-[(7S)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one
CID 138678770
1-[(7S)-16-chloro-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-5-yl]prop-2-en-1-one
CID 138678774
KRAS G12C inhibitor 16
CID 138678786
(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
CID 138678799
1-[(4R,7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-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 138679046
(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
CID 155523678
(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-propanoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
CID 145946106
1-[(4S,7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-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 155528727

Frequently Asked Questions

What is the IUPAC name of 1-[(7R)-16-chloro-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-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 138678890) is 1-[(7R)-16-chloro-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-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-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(cnc4cc(-c5c(O)cccc5F)c(Cl)cc34)OC[C@H]2C1.
What is the InChIKey of 1-[(7R)-16-chloro-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 JTOFAQWGXSZNJH-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H19ClFN3O3/c1-2-21(30)27-6-7-28-13(11-27)12-31-20-10-26-18-9-14(16(24)8-15(18)23(20)28)22-17(25)4-3-5-19(22)29/h2-5,8-10,13,29H,1,6-7,11-12H2/t13-/m1/s1.
What are the key properties of 1-[(7R)-16-chloro-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-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 439.87 g/mol, XLogP of 4.00, 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-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 138678890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).