tert-butyl (4R,7R)-15-(6-amino-3-chloro-2-pyridinyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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

C34H38ClFN8O4 — CID 162732854

About tert-butyl (4R,7R)-15-(6-amino-3-chloro-2-pyridinyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 (4R,7R)-15-(6-amino-3-chloro-2-pyridinyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 162732854) has the molecular formula C34H38ClFN8O4 and a molecular weight of 677.18 g/mol. Its IUPAC name is tert-butyl (4R,7R)-15-(6-amino-3-chloro-2-pyridinyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 Name: tert-butyl (4R,7R)-15-(6-amino-3-chloro-2-pyridinyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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: 162732854
• Molecular Formula: C34H38ClFN8O4
• Molecular Weight: 677.18 g/mol
• Exact Mass: 676.27
• IUPAC Name: tert-butyl (4R,7R)-15-(6-amino-3-chloro-2-pyridinyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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
• SMILES: Cc1ccnc(C(C)C)c1-n1c(=O)c2c(c3cc(F)c(-c4nc(N)ccc4Cl)nc31)N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1C(=O)N2C
• InChI: InChI=1S/C34H38ClFN8O4/c1-16(2)24-27(17(3)11-12-38-24)44-30-19(13-21(36)26(40-30)25-20(35)9-10-23(37)39-25)28-29(32(44)46)41(8)31(45)22-15-42(18(4)14-43(22)28)33(47)48-34(5,6)7/h9-13,16,18,22H,14-15H2,1-8H3,(H2,37,39)/t18-,22-/m1/s1
• InChIKey: CQXCOBJHBDVCFK-XMSQKQJNSA-N
• XLogP: 5.44
• TPSA: 139.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.18
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7R)-15-(6-amino-3-chloro-2-pyridinyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 (4R,7R)-15-(6-amino-3-chloro-2-pyridinyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 162732854) is tert-butyl (4R,7R)-15-(6-amino-3-chloro-2-pyridinyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 (4R,7R)-15-(6-amino-3-chloro-2-pyridinyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 (4R,7R)-15-(6-amino-3-chloro-2-pyridinyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 Cc1ccnc(C(C)C)c1-n1c(=O)c2c(c3cc(F)c(-c4nc(N)ccc4Cl)nc31)N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1C(=O)N2C.

What is the InChIKey of tert-butyl (4R,7R)-15-(6-amino-3-chloro-2-pyridinyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 CQXCOBJHBDVCFK-XMSQKQJNSA-N. The full InChI is InChI=1S/C34H38ClFN8O4/c1-16(2)24-27(17(3)11-12-38-24)44-30-19(13-21(36)26(40-30)25-20(35)9-10-23(37)39-25)28-29(32(44)46)41(8)31(45)22-15-42(18(4)14-43(22)28)33(47)48-34(5,6)7/h9-13,16,18,22H,14-15H2,1-8H3,(H2,37,39)/t18-,22-/m1/s1.

What are the key properties of tert-butyl (4R,7R)-15-(6-amino-3-chloro-2-pyridinyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 (4R,7R)-15-(6-amino-3-chloro-2-pyridinyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 677.18 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7R)-15-(6-amino-3-chloro-2-pyridinyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 162732854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).