1-[(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-14-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 138678786

IUPAC1-[(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-14-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)N1CCN2c3c(cnc4c(C)c(-c5c(O)cccc5F)c(Cl)cc34)OC[C@H]2C1
InChIInChI=1S/C24H21ClFN3O3/c1-3-20(31)28-7-8-29-14(11-28)12-32-19-10-27-23-13(2)21(16(25)9-15(23)24(19)29)22-17(26)5-4-6-18(22)30/h3-6,9-10,14,30H,1,7-8,11-12H2,2H3/t14-/m1/s1
InChIKeyBATBWOGNVDIMCI-CQSZACIVSA-N
MW453.90 g/mol
LogP4.30
Rot. Bonds2

About 1-[(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-14-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-[(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-14-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 138678786) has the molecular formula C24H21ClFN3O3 and a molecular weight of 453.90 g/mol. Its IUPAC name is 1-[(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-14-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-[(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-14-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 CID138678786
Molecular FormulaC24H21ClFN3O3
Molecular Weight453.90 g/mol
Exact Mass453.13
IUPAC Name1-[(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-14-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)N1CCN2c3c(cnc4c(C)c(-c5c(O)cccc5F)c(Cl)cc34)OC[C@H]2C1
InChIInChI=1S/C24H21ClFN3O3/c1-3-20(31)28-7-8-29-14(11-28)12-32-19-10-27-23-13(2)21(16(25)9-15(23)24(19)29)22-17(26)5-4-6-18(22)30/h3-6,9-10,14,30H,1,7-8,11-12H2,2H3/t14-/m1/s1
InChIKeyBATBWOGNVDIMCI-CQSZACIVSA-N
XLogP4.30
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 ≤ 54.30
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)-14-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-[(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-14-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-[(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-14-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 138678786) is 1-[(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-14-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-[(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-14-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-[(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-14-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)N1CCN2c3c(cnc4c(C)c(-c5c(O)cccc5F)c(Cl)cc34)OC[C@H]2C1.
What is the InChIKey of 1-[(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-14-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 BATBWOGNVDIMCI-CQSZACIVSA-N. The full InChI is InChI=1S/C24H21ClFN3O3/c1-3-20(31)28-7-8-29-14(11-28)12-32-19-10-27-23-13(2)21(16(25)9-15(23)24(19)29)22-17(26)5-4-6-18(22)30/h3-6,9-10,14,30H,1,7-8,11-12H2,2H3/t14-/m1/s1.
What are the key properties of 1-[(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-14-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-[(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-14-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 4.30, 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)-14-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 138678786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).