(8R)-2,2-difluoro-8-methyl-17-morpholin-4-yl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one

C32H42F2N6O2 — CID 169313540

IUPAC(8R)-2,2-difluoro-8-methyl-17-morpholin-4-yl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one
SMILESC[C@H]1Nc2ncnc3c2cc(N2CCOCC2)c(=O)n3CCCCCCCN2CCC(CC2)C(F)(F)c2cccc1c2
InChIInChI=1S/C32H42F2N6O2/c1-23-24-8-7-9-26(20-24)32(33,34)25-10-14-38(15-11-25)12-5-3-2-4-6-13-40-30-27(29(37-23)35-22-36-30)21-28(31(40)41)39-16-18-42-19-17-39/h7-9,20-23,25H,2-6,10-19H2,1H3,(H,35,36,37)/t23-/m1/s1
InChIKeyRGJRMWPOBVEQGX-HSZRJFAPSA-N
MW580.72 g/mol
LogP5.57
Rot. Bonds1

About (8R)-2,2-difluoro-8-methyl-17-morpholin-4-yl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one

(8R)-2,2-difluoro-8-methyl-17-morpholin-4-yl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one (PubChem CID 169313540) has the molecular formula C32H42F2N6O2 and a molecular weight of 580.72 g/mol. Its IUPAC name is (8R)-2,2-difluoro-8-methyl-17-morpholin-4-yl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one.

Molecular Properties

Compound Name(8R)-2,2-difluoro-8-methyl-17-morpholin-4-yl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one
PubChem CID169313540
Molecular FormulaC32H42F2N6O2
Molecular Weight580.72 g/mol
Exact Mass580.33
IUPAC Name(8R)-2,2-difluoro-8-methyl-17-morpholin-4-yl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one
SMILESC[C@H]1Nc2ncnc3c2cc(N2CCOCC2)c(=O)n3CCCCCCCN2CCC(CC2)C(F)(F)c2cccc1c2
InChIInChI=1S/C32H42F2N6O2/c1-23-24-8-7-9-26(20-24)32(33,34)25-10-14-38(15-11-25)12-5-3-2-4-6-13-40-30-27(29(37-23)35-22-36-30)21-28(31(40)41)39-16-18-42-19-17-39/h7-9,20-23,25H,2-6,10-19H2,1H3,(H,35,36,37)/t23-/m1/s1
InChIKeyRGJRMWPOBVEQGX-HSZRJFAPSA-N
XLogP5.57
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (8R)-2,2-difluoro-8-methyl-17-morpholin-4-yl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R)-2,2-difluoro-8-methyl-17-morpholin-4-yl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one?
The IUPAC name of (8R)-2,2-difluoro-8-methyl-17-morpholin-4-yl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one (CID 169313540) is (8R)-2,2-difluoro-8-methyl-17-morpholin-4-yl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one.
What is the SMILES notation for (8R)-2,2-difluoro-8-methyl-17-morpholin-4-yl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one?
The canonical SMILES for (8R)-2,2-difluoro-8-methyl-17-morpholin-4-yl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one is C[C@H]1Nc2ncnc3c2cc(N2CCOCC2)c(=O)n3CCCCCCCN2CCC(CC2)C(F)(F)c2cccc1c2.
What is the InChIKey of (8R)-2,2-difluoro-8-methyl-17-morpholin-4-yl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one?
The InChIKey is RGJRMWPOBVEQGX-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H42F2N6O2/c1-23-24-8-7-9-26(20-24)32(33,34)25-10-14-38(15-11-25)12-5-3-2-4-6-13-40-30-27(29(37-23)35-22-36-30)21-28(31(40)41)39-16-18-42-19-17-39/h7-9,20-23,25H,2-6,10-19H2,1H3,(H,35,36,37)/t23-/m1/s1.
What are the key properties of (8R)-2,2-difluoro-8-methyl-17-morpholin-4-yl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one?
(8R)-2,2-difluoro-8-methyl-17-morpholin-4-yl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one has a molecular weight of 580.72 g/mol, XLogP of 5.57, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-2,2-difluoro-8-methyl-17-morpholin-4-yl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one is sourced from PubChem (CID 169313540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).