(7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-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

C33H31ClF2N6O4 — CID 167409876

IUPAC(7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-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)N1CCN2c3c(c(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(Cl)cc34)NC(=O)[C@H]2C1
InChIInChI=1S/C33H31ClF2N6O4/c1-6-22(44)40-10-11-41-20(13-40)32(45)39-28-30(41)17-12-18(34)23(24-19(35)8-7-9-21(24)43)25(36)29(17)42(33(28)46)31-26(15(2)3)37-14-38-27(31)16(4)5/h6-9,12,14-16,20,43H,1,10-11,13H2,2-5H3,(H,39,45)/t20-/m1/s1
InChIKeyWGUAITAUULFIFC-HXUWFJFHSA-N
MW649.10 g/mol
LogP5.49
Rot. Bonds5

About (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-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

(7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-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 167409876) has the molecular formula C33H31ClF2N6O4 and a molecular weight of 649.10 g/mol. Its IUPAC name is (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-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 Name(7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-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 CID167409876
Molecular FormulaC33H31ClF2N6O4
Molecular Weight649.10 g/mol
Exact Mass648.21
IUPAC Name(7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-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)N1CCN2c3c(c(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(Cl)cc34)NC(=O)[C@H]2C1
InChIInChI=1S/C33H31ClF2N6O4/c1-6-22(44)40-10-11-41-20(13-40)32(45)39-28-30(41)17-12-18(34)23(24-19(35)8-7-9-21(24)43)25(36)29(17)42(33(28)46)31-26(15(2)3)37-14-38-27(31)16(4)5/h6-9,12,14-16,20,43H,1,10-11,13H2,2-5H3,(H,39,45)/t20-/m1/s1
InChIKeyWGUAITAUULFIFC-HXUWFJFHSA-N
XLogP5.49
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.10
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-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 (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-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 (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-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 167409876) is (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-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 (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-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 (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-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)N1CCN2c3c(c(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(Cl)cc34)NC(=O)[C@H]2C1.
What is the InChIKey of (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-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 WGUAITAUULFIFC-HXUWFJFHSA-N. The full InChI is InChI=1S/C33H31ClF2N6O4/c1-6-22(44)40-10-11-41-20(13-40)32(45)39-28-30(41)17-12-18(34)23(24-19(35)8-7-9-21(24)43)25(36)29(17)42(33(28)46)31-26(15(2)3)37-14-38-27(31)16(4)5/h6-9,12,14-16,20,43H,1,10-11,13H2,2-5H3,(H,39,45)/t20-/m1/s1.
What are the key properties of (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-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?
(7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-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 649.10 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-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 167409876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).