2-[[6-[3-[2-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-(difluoromethoxy)phenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one

C39H38Cl2F2N6O4 — CID 170696199

IUPAC2-[[6-[3-[2-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-(difluoromethoxy)phenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4ccc(CN5CC6(C5)CN(C(C)=O)C6)c(OC(F)F)c4)c3Cl)c2Cl)ccc1CN1CC2(CNC(=O)C2)C1
InChIInChI=1S/C39H38Cl2F2N6O4/c1-23(50)49-21-39(22-49)19-47(20-39)14-25-7-6-24(12-31(25)53-37(42)43)35-34(41)28(10-11-44-35)27-4-3-5-29(33(27)40)30-9-8-26(36(46-30)52-2)15-48-17-38(18-48)13-32(51)45-16-38/h3-12,37H,13-22H2,1-2H3,(H,45,51)
InChIKeyAIJGRMJTMZXTJQ-UHFFFAOYSA-N
MW763.67 g/mol
LogP6.38
Rot. Bonds10

About 2-[[6-[3-[2-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-(difluoromethoxy)phenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one

2-[[6-[3-[2-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-(difluoromethoxy)phenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one (PubChem CID 170696199) has the molecular formula C39H38Cl2F2N6O4 and a molecular weight of 763.67 g/mol. Its IUPAC name is 2-[[6-[3-[2-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-(difluoromethoxy)phenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[[6-[3-[2-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-(difluoromethoxy)phenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
PubChem CID170696199
Molecular FormulaC39H38Cl2F2N6O4
Molecular Weight763.67 g/mol
Exact Mass762.23
IUPAC Name2-[[6-[3-[2-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-(difluoromethoxy)phenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4ccc(CN5CC6(C5)CN(C(C)=O)C6)c(OC(F)F)c4)c3Cl)c2Cl)ccc1CN1CC2(CNC(=O)C2)C1
InChIInChI=1S/C39H38Cl2F2N6O4/c1-23(50)49-21-39(22-49)19-47(20-39)14-25-7-6-24(12-31(25)53-37(42)43)35-34(41)28(10-11-44-35)27-4-3-5-29(33(27)40)30-9-8-26(36(46-30)52-2)15-48-17-38(18-48)13-32(51)45-16-38/h3-12,37H,13-22H2,1-2H3,(H,45,51)
InChIKeyAIJGRMJTMZXTJQ-UHFFFAOYSA-N
XLogP6.38
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.67
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[6-[3-[2-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-(difluoromethoxy)phenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[2-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-(difluoromethoxy)phenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[[6-[3-[2-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-(difluoromethoxy)phenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one (CID 170696199) is 2-[[6-[3-[2-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-(difluoromethoxy)phenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[[6-[3-[2-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-(difluoromethoxy)phenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[[6-[3-[2-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-(difluoromethoxy)phenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one is COc1nc(-c2cccc(-c3ccnc(-c4ccc(CN5CC6(C5)CN(C(C)=O)C6)c(OC(F)F)c4)c3Cl)c2Cl)ccc1CN1CC2(CNC(=O)C2)C1.
What is the InChIKey of 2-[[6-[3-[2-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-(difluoromethoxy)phenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The InChIKey is AIJGRMJTMZXTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38Cl2F2N6O4/c1-23(50)49-21-39(22-49)19-47(20-39)14-25-7-6-24(12-31(25)53-37(42)43)35-34(41)28(10-11-44-35)27-4-3-5-29(33(27)40)30-9-8-26(36(46-30)52-2)15-48-17-38(18-48)13-32(51)45-16-38/h3-12,37H,13-22H2,1-2H3,(H,45,51).
What are the key properties of 2-[[6-[3-[2-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-(difluoromethoxy)phenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
2-[[6-[3-[2-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-(difluoromethoxy)phenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one has a molecular weight of 763.67 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-[2-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-(difluoromethoxy)phenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 170696199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).