1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone

C39H41ClFN7O4 — CID 139457626

IUPAC1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(C5)CN(C(C)=O)C6)c(OC)n4)c3F)c2Cl)ccc1CN1CC2(C1)CN(C(C)=O)C2
InChIInChI=1S/C39H41ClFN7O4/c1-24(49)47-20-38(21-47)16-45(17-38)14-26-11-12-31(43-36(26)51-3)29-9-5-7-27(34(29)40)28-8-6-10-30(35(28)41)32-13-42-33(37(44-32)52-4)15-46-18-39(19-46)22-48(23-39)25(2)50/h5-13H,14-23H2,1-4H3
InChIKeyYJTAVOLTYVVQJM-UHFFFAOYSA-N
MW726.25 g/mol
LogP5.01
Rot. Bonds9

About 1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone

1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone (PubChem CID 139457626) has the molecular formula C39H41ClFN7O4 and a molecular weight of 726.25 g/mol. Its IUPAC name is 1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone.

Molecular Properties

Compound Name1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
PubChem CID139457626
Molecular FormulaC39H41ClFN7O4
Molecular Weight726.25 g/mol
Exact Mass725.29
IUPAC Name1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(C5)CN(C(C)=O)C6)c(OC)n4)c3F)c2Cl)ccc1CN1CC2(C1)CN(C(C)=O)C2
InChIInChI=1S/C39H41ClFN7O4/c1-24(49)47-20-38(21-47)16-45(17-38)14-26-11-12-31(43-36(26)51-3)29-9-5-7-27(34(29)40)28-8-6-10-30(35(28)41)32-13-42-33(37(44-32)52-4)15-46-18-39(19-46)22-48(23-39)25(2)50/h5-13H,14-23H2,1-4H3
InChIKeyYJTAVOLTYVVQJM-UHFFFAOYSA-N
XLogP5.01
TPSA104.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.25
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone with MolForge

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Related Compounds

US10710986, Example 3
CID 139429398
US10710986, Example 650
CID 139429930
US10710986, Example 649
CID 139429936
US10710986, Example 651
CID 139429937
US10710986, Example 498
CID 139430236
US10710986, Example 497
CID 139430269
US10710986, Example 615
CID 139430461
US10710986, Example 614
CID 139430463
US10710986, Example 618
CID 139430466
US10710986, Example 619
CID 139430468
US10710986, Example 616
CID 139430469
US10710986, Example 4
CID 139457821

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
The IUPAC name of 1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone (CID 139457626) is 1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone.
What is the SMILES notation for 1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
The canonical SMILES for 1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(C5)CN(C(C)=O)C6)c(OC)n4)c3F)c2Cl)ccc1CN1CC2(C1)CN(C(C)=O)C2.
What is the InChIKey of 1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
The InChIKey is YJTAVOLTYVVQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClFN7O4/c1-24(49)47-20-38(21-47)16-45(17-38)14-26-11-12-31(43-36(26)51-3)29-9-5-7-27(34(29)40)28-8-6-10-30(35(28)41)32-13-42-33(37(44-32)52-4)15-46-18-39(19-46)22-48(23-39)25(2)50/h5-13H,14-23H2,1-4H3.
What are the key properties of 1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone has a molecular weight of 726.25 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone is sourced from PubChem (CID 139457626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).