(7R)-16-chloro-12-cyclopropyl-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C26H23ClFN5O4 — CID 167409965

IUPAC(7R)-16-chloro-12-cyclopropyl-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
SMILESC=CC(=O)N1CCN2c3c(c(=O)n(C4CC4)c4nc(-c5c(O)cccc5F)c(Cl)cc34)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C26H23ClFN5O4/c1-3-19(35)31-9-10-32-17(12-31)25(36)30(2)23-22(32)14-11-15(27)21(20-16(28)5-4-6-18(20)34)29-24(14)33(26(23)37)13-7-8-13/h3-6,11,13,17,34H,1,7-10,12H2,2H3/t17-/m1/s1
InChIKeyUJQIPBWPPFWPNY-QGZVFWFLSA-N
MW523.95 g/mol
LogP3.08
Rot. Bonds3

About (7R)-16-chloro-12-cyclopropyl-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

(7R)-16-chloro-12-cyclopropyl-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 167409965) has the molecular formula C26H23ClFN5O4 and a molecular weight of 523.95 g/mol. Its IUPAC name is (7R)-16-chloro-12-cyclopropyl-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

Compound Name(7R)-16-chloro-12-cyclopropyl-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
PubChem CID167409965
Molecular FormulaC26H23ClFN5O4
Molecular Weight523.95 g/mol
Exact Mass523.14
IUPAC Name(7R)-16-chloro-12-cyclopropyl-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
SMILESC=CC(=O)N1CCN2c3c(c(=O)n(C4CC4)c4nc(-c5c(O)cccc5F)c(Cl)cc34)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C26H23ClFN5O4/c1-3-19(35)31-9-10-32-17(12-31)25(36)30(2)23-22(32)14-11-15(27)21(20-16(28)5-4-6-18(20)34)29-24(14)33(26(23)37)13-7-8-13/h3-6,11,13,17,34H,1,7-10,12H2,2H3/t17-/m1/s1
InChIKeyUJQIPBWPPFWPNY-QGZVFWFLSA-N
XLogP3.08
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.95
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7R)-16-chloro-12-cyclopropyl-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione with MolForge

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Related Compounds

(7R)-16-chloro-12-[(1S)-2,2-difluorocyclopropyl]-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 167409687
(7R)-16-chloro-12-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 167409755
16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 166056094
(4R,7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-12-(6-methoxy-4-methyl-2-propan-2-yl-3-pyridinyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 167409929
(7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 156732222
(3S,7R)-16-chloro-12-[4-[(dimethylamino)methyl]-2-propan-2-yl-3-pyridinyl]-15-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 167409704
(4R,7R)-12-(2-cyclobutylphenyl)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 167409838
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methylphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 170281586
(4R,7R)-12-(2-amino-6-propan-2-ylphenyl)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 167409859
6-chloro-1-(2,6-dimethylphenyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 146235923
(4R,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(5-propan-2-yl-1,3-thiazol-4-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 167409951
(4R,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 167628952

Frequently Asked Questions

What is the IUPAC name of (7R)-16-chloro-12-cyclopropyl-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The IUPAC name of (7R)-16-chloro-12-cyclopropyl-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 167409965) is (7R)-16-chloro-12-cyclopropyl-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.
What is the SMILES notation for (7R)-16-chloro-12-cyclopropyl-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The canonical SMILES for (7R)-16-chloro-12-cyclopropyl-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is C=CC(=O)N1CCN2c3c(c(=O)n(C4CC4)c4nc(-c5c(O)cccc5F)c(Cl)cc34)N(C)C(=O)[C@H]2C1.
What is the InChIKey of (7R)-16-chloro-12-cyclopropyl-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The InChIKey is UJQIPBWPPFWPNY-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H23ClFN5O4/c1-3-19(35)31-9-10-32-17(12-31)25(36)30(2)23-22(32)14-11-15(27)21(20-16(28)5-4-6-18(20)34)29-24(14)33(26(23)37)13-7-8-13/h3-6,11,13,17,34H,1,7-10,12H2,2H3/t17-/m1/s1.
What are the key properties of (7R)-16-chloro-12-cyclopropyl-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
(7R)-16-chloro-12-cyclopropyl-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 523.95 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-16-chloro-12-cyclopropyl-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 167409965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).