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

C23H20ClFN4O2 — CID 138678774

IUPAC1-[(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
SMILESC=CC(=O)N1CCN2c3c(cnc4cc(-c5c(O)cccc5F)c(Cl)cc34)NC[C@H]2C1
InChIInChI=1S/C23H20ClFN4O2/c1-2-21(31)28-6-7-29-13(12-28)10-26-19-11-27-18-9-14(16(24)8-15(18)23(19)29)22-17(25)4-3-5-20(22)30/h2-5,8-9,11,13,26,30H,1,6-7,10,12H2/t13-/m0/s1
InChIKeyVNBALIOFUBKVJT-ZDUSSCGKSA-N
MW438.89 g/mol
LogP4.03
Rot. Bonds2

About 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

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 (PubChem CID 138678774) has the molecular formula C23H20ClFN4O2 and a molecular weight of 438.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID138678774
Molecular FormulaC23H20ClFN4O2
Molecular Weight438.89 g/mol
Exact Mass438.13
IUPAC Name1-[(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
SMILESC=CC(=O)N1CCN2c3c(cnc4cc(-c5c(O)cccc5F)c(Cl)cc34)NC[C@H]2C1
InChIInChI=1S/C23H20ClFN4O2/c1-2-21(31)28-6-7-29-13(12-28)10-26-19-11-27-18-9-14(16(24)8-15(18)23(19)29)22-17(25)4-3-5-20(22)30/h2-5,8-9,11,13,26,30H,1,6-7,10,12H2/t13-/m0/s1
InChIKeyVNBALIOFUBKVJT-ZDUSSCGKSA-N
XLogP4.03
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCN2c3c(cnc4cc(-c5c(O)cccc5F)c(Cl)cc34)NC[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is VNBALIOFUBKVJT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H20ClFN4O2/c1-2-21(31)28-6-7-29-13(12-28)10-26-19-11-27-18-9-14(16(24)8-15(18)23(19)29)22-17(25)4-3-5-20(22)30/h2-5,8-9,11,13,26,30H,1,6-7,10,12H2/t13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 438.89 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 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)-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 138678774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).