(7R)-16-chloro-15-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-9-methyl-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

C24H18ClF3N4O3 — CID 138678775

IUPAC(7R)-16-chloro-15-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-9-methyl-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(cnc4c(F)c(-c5c(O)ccc(F)c5F)c(Cl)cc34)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C24H18ClF3N4O3/c1-3-17(34)31-6-7-32-15(10-31)24(35)30(2)14-9-29-22-11(23(14)32)8-12(25)18(21(22)28)19-16(33)5-4-13(26)20(19)27/h3-5,8-9,15,33H,1,6-7,10H2,2H3/t15-/m1/s1
InChIKeyIXMZYMXZLDCQGY-OAHLLOKOSA-N
MW502.88 g/mol
LogP3.86
Rot. Bonds2

About (7R)-16-chloro-15-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-9-methyl-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-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-9-methyl-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 138678775) has the molecular formula C24H18ClF3N4O3 and a molecular weight of 502.88 g/mol. Its IUPAC name is (7R)-16-chloro-15-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-9-methyl-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-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-9-methyl-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 CID138678775
Molecular FormulaC24H18ClF3N4O3
Molecular Weight502.88 g/mol
Exact Mass502.10
IUPAC Name(7R)-16-chloro-15-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-9-methyl-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(cnc4c(F)c(-c5c(O)ccc(F)c5F)c(Cl)cc34)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C24H18ClF3N4O3/c1-3-17(34)31-6-7-32-15(10-31)24(35)30(2)14-9-29-22-11(23(14)32)8-12(25)18(21(22)28)19-16(33)5-4-13(26)20(19)27/h3-5,8-9,15,33H,1,6-7,10H2,2H3/t15-/m1/s1
InChIKeyIXMZYMXZLDCQGY-OAHLLOKOSA-N
XLogP3.86
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.88
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7R)-16-chloro-15-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-9-methyl-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-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-9-methyl-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-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-9-methyl-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 138678775) is (7R)-16-chloro-15-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-9-methyl-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-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-9-methyl-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-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-9-methyl-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(cnc4c(F)c(-c5c(O)ccc(F)c5F)c(Cl)cc34)N(C)C(=O)[C@H]2C1.
What is the InChIKey of (7R)-16-chloro-15-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-9-methyl-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 IXMZYMXZLDCQGY-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H18ClF3N4O3/c1-3-17(34)31-6-7-32-15(10-31)24(35)30(2)14-9-29-22-11(23(14)32)8-12(25)18(21(22)28)19-16(33)5-4-13(26)20(19)27/h3-5,8-9,15,33H,1,6-7,10H2,2H3/t15-/m1/s1.
What are the key properties of (7R)-16-chloro-15-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-9-methyl-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-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-9-methyl-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 502.88 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-16-chloro-15-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-9-methyl-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 138678775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).