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

C24H21ClFN3O3 — CID 155528727

IUPAC1-[(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
SMILESC=CC(=O)N1C[C@@H]2COc3cnc4cc(-c5c(O)cccc5F)c(Cl)cc4c3N2C[C@@H]1C
InChIInChI=1S/C24H21ClFN3O3/c1-3-22(31)28-11-14-12-32-21-9-27-19-8-15(23-18(26)5-4-6-20(23)30)17(25)7-16(19)24(21)29(14)10-13(28)2/h3-9,13-14,30H,1,10-12H2,2H3/t13-,14+/m0/s1
InChIKeyYZSYFOAFNHPZBJ-UONOGXRCSA-N
MW453.90 g/mol
LogP4.38
Rot. Bonds2

About 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

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 (PubChem CID 155528727) has the molecular formula C24H21ClFN3O3 and a molecular weight of 453.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID155528727
Molecular FormulaC24H21ClFN3O3
Molecular Weight453.90 g/mol
Exact Mass453.13
IUPAC Name1-[(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
SMILESC=CC(=O)N1C[C@@H]2COc3cnc4cc(-c5c(O)cccc5F)c(Cl)cc4c3N2C[C@@H]1C
InChIInChI=1S/C24H21ClFN3O3/c1-3-22(31)28-11-14-12-32-21-9-27-19-8-15(23-18(26)5-4-6-20(23)30)17(25)7-16(19)24(21)29(14)10-13(28)2/h3-9,13-14,30H,1,10-12H2,2H3/t13-,14+/m0/s1
InChIKeyYZSYFOAFNHPZBJ-UONOGXRCSA-N
XLogP4.38
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1C[C@@H]2COc3cnc4cc(-c5c(O)cccc5F)c(Cl)cc4c3N2C[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is YZSYFOAFNHPZBJ-UONOGXRCSA-N. The full InChI is InChI=1S/C24H21ClFN3O3/c1-3-22(31)28-11-14-12-32-21-9-27-19-8-15(23-18(26)5-4-6-20(23)30)17(25)7-16(19)24(21)29(14)10-13(28)2/h3-9,13-14,30H,1,10-12H2,2H3/t13-,14+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 453.90 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155528727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).