(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

C23H18ClFN4O3 — CID 155523678

IUPAC(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
SMILESC=CC(=O)N1CCN2c3c(cnc4cc(-c5c(O)cccc5F)c(Cl)cc34)NC(=O)[C@H]2C1
InChIInChI=1S/C23H18ClFN4O3/c1-2-20(31)28-6-7-29-18(11-28)23(32)27-17-10-26-16-9-12(14(24)8-13(16)22(17)29)21-15(25)4-3-5-19(21)30/h2-5,8-10,18,30H,1,6-7,11H2,(H,27,32)/t18-/m1/s1
InChIKeySBFNBXJLJDIRLI-GOSISDBHSA-N
MW452.87 g/mol
LogP3.56
Rot. Bonds2

About (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

(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 (PubChem CID 155523678) has the molecular formula C23H18ClFN4O3 and a molecular weight of 452.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155523678
Molecular FormulaC23H18ClFN4O3
Molecular Weight452.87 g/mol
Exact Mass452.11
IUPAC Name(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
SMILESC=CC(=O)N1CCN2c3c(cnc4cc(-c5c(O)cccc5F)c(Cl)cc34)NC(=O)[C@H]2C1
InChIInChI=1S/C23H18ClFN4O3/c1-2-20(31)28-6-7-29-18(11-28)23(32)27-17-10-26-16-9-12(14(24)8-13(16)22(17)29)21-15(25)4-3-5-19(21)30/h2-5,8-10,18,30H,1,6-7,11H2,(H,27,32)/t18-/m1/s1
InChIKeySBFNBXJLJDIRLI-GOSISDBHSA-N
XLogP3.56
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(=O)N1CCN2c3c(cnc4cc(-c5c(O)cccc5F)c(Cl)cc34)NC(=O)[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is SBFNBXJLJDIRLI-GOSISDBHSA-N. The full InChI is InChI=1S/C23H18ClFN4O3/c1-2-20(31)28-6-7-29-18(11-28)23(32)27-17-10-26-16-9-12(14(24)8-13(16)22(17)29)21-15(25)4-3-5-19(21)30/h2-5,8-10,18,30H,1,6-7,11H2,(H,27,32)/t18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.87 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155523678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).