(4R,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-15-(2-fluoro-6-methoxyphenyl)-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

C111H123Cl3F3N21O12 — CID 167539118

IUPAC(4R,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-15-(2-fluoro-6-methoxyphenyl)-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
SMILESC=CC(=O)N1C[C@@H]2C(=O)N(CCN(C)C)c3c(c4cc(Cl)c(-c5c(F)cccc5OC)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C.C=CC(=O)N1C[C@@H]2C(=O)N(CCN(C)C)c3c(c4cc(Cl)c(-c5c(F)cccc5OC)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C.C=CC(=O)N1C[C@@H]2C(=O)N(CCN(C)C)c3c(c4cc(Cl)c(-c5c(F)cccc5OC)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C
InChIInChI=1S/3C37H41ClFN7O4/c3*1-9-28(47)44-19-26-36(48)43(16-15-42(6)7)34-33(45(26)18-22(44)5)23-17-24(38)31(29-25(39)11-10-12-27(29)50-8)41-35(23)46(37(34)49)32-21(4)13-14-40-30(32)20(2)3/h3*9-14,17,20,22,26H,1,15-16,18-19H2,2-8H3/t3*22-,26-/m111/s1
InChIKeyAXZUBZVNCVXXDF-DEJWUASSSA-N
MW2106.69 g/mol
LogP15.54
Rot. Bonds24

About (4R,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-15-(2-fluoro-6-methoxyphenyl)-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

(4R,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-15-(2-fluoro-6-methoxyphenyl)-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 (PubChem CID 167539118) has the molecular formula C111H123Cl3F3N21O12 and a molecular weight of 2106.69 g/mol. Its IUPAC name is (4R,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-15-(2-fluoro-6-methoxyphenyl)-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.

Molecular Properties

Compound Name(4R,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-15-(2-fluoro-6-methoxyphenyl)-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
PubChem CID167539118
Molecular FormulaC111H123Cl3F3N21O12
Molecular Weight2106.69 g/mol
Exact Mass2103.87
IUPAC Name(4R,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-15-(2-fluoro-6-methoxyphenyl)-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
SMILESC=CC(=O)N1C[C@@H]2C(=O)N(CCN(C)C)c3c(c4cc(Cl)c(-c5c(F)cccc5OC)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C.C=CC(=O)N1C[C@@H]2C(=O)N(CCN(C)C)c3c(c4cc(Cl)c(-c5c(F)cccc5OC)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C.C=CC(=O)N1C[C@@H]2C(=O)N(CCN(C)C)c3c(c4cc(Cl)c(-c5c(F)cccc5OC)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C
InChIInChI=1S/3C37H41ClFN7O4/c3*1-9-28(47)44-19-26-36(48)43(16-15-42(6)7)34-33(45(26)18-22(44)5)23-17-24(38)31(29-25(39)11-10-12-27(29)50-8)41-35(23)46(37(34)49)32-21(4)13-14-40-30(32)20(2)3/h3*9-14,17,20,22,26H,1,15-16,18-19H2,2-8H3/t3*22-,26-/m111/s1
InChIKeyAXZUBZVNCVXXDF-DEJWUASSSA-N
XLogP15.54
TPSA312.33 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds24
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002106.69
LogP ≤ 515.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze (4R,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-15-(2-fluoro-6-methoxyphenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-15-(2-fluoro-6-methoxyphenyl)-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?
The IUPAC name of (4R,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-15-(2-fluoro-6-methoxyphenyl)-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 167539118) is (4R,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-15-(2-fluoro-6-methoxyphenyl)-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.
What is the SMILES notation for (4R,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-15-(2-fluoro-6-methoxyphenyl)-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?
The canonical SMILES for (4R,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-15-(2-fluoro-6-methoxyphenyl)-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 is C=CC(=O)N1C[C@@H]2C(=O)N(CCN(C)C)c3c(c4cc(Cl)c(-c5c(F)cccc5OC)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C.C=CC(=O)N1C[C@@H]2C(=O)N(CCN(C)C)c3c(c4cc(Cl)c(-c5c(F)cccc5OC)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C.C=CC(=O)N1C[C@@H]2C(=O)N(CCN(C)C)c3c(c4cc(Cl)c(-c5c(F)cccc5OC)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C.
What is the InChIKey of (4R,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-15-(2-fluoro-6-methoxyphenyl)-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?
The InChIKey is AXZUBZVNCVXXDF-DEJWUASSSA-N. The full InChI is InChI=1S/3C37H41ClFN7O4/c3*1-9-28(47)44-19-26-36(48)43(16-15-42(6)7)34-33(45(26)18-22(44)5)23-17-24(38)31(29-25(39)11-10-12-27(29)50-8)41-35(23)46(37(34)49)32-21(4)13-14-40-30(32)20(2)3/h3*9-14,17,20,22,26H,1,15-16,18-19H2,2-8H3/t3*22-,26-/m111/s1.
What are the key properties of (4R,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-15-(2-fluoro-6-methoxyphenyl)-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?
(4R,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-15-(2-fluoro-6-methoxyphenyl)-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 has a molecular weight of 2106.69 g/mol, XLogP of 15.54, 24 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-15-(2-fluoro-6-methoxyphenyl)-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 is sourced from PubChem (CID 167539118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).