tert-butyl (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate

C35H39ClFN7O5 — CID 164884323

IUPACtert-butyl (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate
SMILESCOc1cccc(F)c1-c1nc2c(cc1Cl)c1c(c(=O)n2-c2c(C(C)C)ncnc2C(C)C)NC(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCN12
InChIInChI=1S/C35H39ClFN7O5/c1-17(2)25-30(26(18(3)4)39-16-38-25)44-31-19(14-20(36)27(40-31)24-21(37)10-9-11-23(24)48-8)29-28(33(44)46)41-32(45)22-15-42(12-13-43(22)29)34(47)49-35(5,6)7/h9-11,14,16-18,22H,12-13,15H2,1-8H3,(H,41,45)/t22-/m1/s1
InChIKeySKPAEIATPLKQBD-JOCHJYFZSA-N
MW692.19 g/mol
LogP6.27
Rot. Bonds5

About tert-butyl (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate

tert-butyl (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate (PubChem CID 164884323) has the molecular formula C35H39ClFN7O5 and a molecular weight of 692.19 g/mol. Its IUPAC name is tert-butyl (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate
PubChem CID164884323
Molecular FormulaC35H39ClFN7O5
Molecular Weight692.19 g/mol
Exact Mass691.27
IUPAC Nametert-butyl (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate
SMILESCOc1cccc(F)c1-c1nc2c(cc1Cl)c1c(c(=O)n2-c2c(C(C)C)ncnc2C(C)C)NC(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCN12
InChIInChI=1S/C35H39ClFN7O5/c1-17(2)25-30(26(18(3)4)39-16-38-25)44-31-19(14-20(36)27(40-31)24-21(37)10-9-11-23(24)48-8)29-28(33(44)46)41-32(45)22-15-42(12-13-43(22)29)34(47)49-35(5,6)7/h9-11,14,16-18,22H,12-13,15H2,1-8H3,(H,41,45)/t22-/m1/s1
InChIKeySKPAEIATPLKQBD-JOCHJYFZSA-N
XLogP6.27
TPSA131.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.19
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?
The IUPAC name of tert-butyl (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate (CID 164884323) is tert-butyl (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate.
What is the SMILES notation for tert-butyl (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?
The canonical SMILES for tert-butyl (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate is COc1cccc(F)c1-c1nc2c(cc1Cl)c1c(c(=O)n2-c2c(C(C)C)ncnc2C(C)C)NC(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCN12.
What is the InChIKey of tert-butyl (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?
The InChIKey is SKPAEIATPLKQBD-JOCHJYFZSA-N. The full InChI is InChI=1S/C35H39ClFN7O5/c1-17(2)25-30(26(18(3)4)39-16-38-25)44-31-19(14-20(36)27(40-31)24-21(37)10-9-11-23(24)48-8)29-28(33(44)46)41-32(45)22-15-42(12-13-43(22)29)34(47)49-35(5,6)7/h9-11,14,16-18,22H,12-13,15H2,1-8H3,(H,41,45)/t22-/m1/s1.
What are the key properties of tert-butyl (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?
tert-butyl (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate has a molecular weight of 692.19 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate is sourced from PubChem (CID 164884323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).