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

C24H22ClFN4O2 — CID 138678770

IUPAC1-[(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
SMILESC=CC(=O)N1CCN2c3c(cnc4cc(-c5c(O)cccc5F)c(Cl)cc34)N(C)C[C@H]2C1
InChIInChI=1S/C24H22ClFN4O2/c1-3-22(32)29-7-8-30-14(13-29)12-28(2)20-11-27-19-10-15(17(25)9-16(19)24(20)30)23-18(26)5-4-6-21(23)31/h3-6,9-11,14,31H,1,7-8,12-13H2,2H3/t14-/m0/s1
InChIKeyALYIJUHOZCCHSR-AWEZNQCLSA-N
MW452.92 g/mol
LogP4.05
Rot. Bonds2

About 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

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 (PubChem CID 138678770) has the molecular formula C24H22ClFN4O2 and a molecular weight of 452.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID138678770
Molecular FormulaC24H22ClFN4O2
Molecular Weight452.92 g/mol
Exact Mass452.14
IUPAC Name1-[(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
SMILESC=CC(=O)N1CCN2c3c(cnc4cc(-c5c(O)cccc5F)c(Cl)cc34)N(C)C[C@H]2C1
InChIInChI=1S/C24H22ClFN4O2/c1-3-22(32)29-7-8-30-14(13-29)12-28(2)20-11-27-19-10-15(17(25)9-16(19)24(20)30)23-18(26)5-4-6-21(23)31/h3-6,9-11,14,31H,1,7-8,12-13H2,2H3/t14-/m0/s1
InChIKeyALYIJUHOZCCHSR-AWEZNQCLSA-N
XLogP4.05
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCN2c3c(cnc4cc(-c5c(O)cccc5F)c(Cl)cc34)N(C)C[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is ALYIJUHOZCCHSR-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H22ClFN4O2/c1-3-22(32)29-7-8-30-14(13-29)12-28(2)20-11-27-19-10-15(17(25)9-16(19)24(20)30)23-18(26)5-4-6-21(23)31/h3-6,9-11,14,31H,1,7-8,12-13H2,2H3/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 452.92 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138678770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).