16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C34H33ClF2N6O4 — CID 166056069

IUPAC16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
SMILESC=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(Cl)c(-c5c(F)cccc5OC)c(F)c4n(-c4c(C)ncnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C34H33ClF2N6O4/c1-8-24(44)41-14-22-33(45)40(6)32-31(42(22)13-17(41)4)19-12-20(35)25(26-21(36)10-9-11-23(26)47-7)27(37)30(19)43(34(32)46)29-18(5)38-15-39-28(29)16(2)3/h8-12,15-17,22H,1,13-14H2,2-7H3
InChIKeyPCNIZTSXFIQVKF-UHFFFAOYSA-N
MW663.13 g/mol
LogP5.39
Rot. Bonds5

About 16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 166056069) has the molecular formula C34H33ClF2N6O4 and a molecular weight of 663.13 g/mol. Its IUPAC name is 16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

Compound Name16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
PubChem CID166056069
Molecular FormulaC34H33ClF2N6O4
Molecular Weight663.13 g/mol
Exact Mass662.22
IUPAC Name16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
SMILESC=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(Cl)c(-c5c(F)cccc5OC)c(F)c4n(-c4c(C)ncnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C34H33ClF2N6O4/c1-8-24(44)41-14-22-33(45)40(6)32-31(42(22)13-17(41)4)19-12-20(35)25(26-21(36)10-9-11-23(26)47-7)27(37)30(19)43(34(32)46)29-18(5)38-15-39-28(29)16(2)3/h8-12,15-17,22H,1,13-14H2,2-7H3
InChIKeyPCNIZTSXFIQVKF-UHFFFAOYSA-N
XLogP5.39
TPSA100.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.13
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[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 16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The IUPAC name of 16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 166056069) is 16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.
What is the SMILES notation for 16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The canonical SMILES for 16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(Cl)c(-c5c(F)cccc5OC)c(F)c4n(-c4c(C)ncnc4C(C)C)c3=O)N2CC1C.
What is the InChIKey of 16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The InChIKey is PCNIZTSXFIQVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClF2N6O4/c1-8-24(44)41-14-22-33(45)40(6)32-31(42(22)13-17(41)4)19-12-20(35)25(26-21(36)10-9-11-23(26)47-7)27(37)30(19)43(34(32)46)29-18(5)38-15-39-28(29)16(2)3/h8-12,15-17,22H,1,13-14H2,2-7H3.
What are the key properties of 16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 663.13 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 166056069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).