(9R)-3,3-difluoro-9-methyl-18-(1-propan-2-ylpiperidin-4-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one

C36H50F2N6O2 — CID 169313463

IUPAC(9R)-3,3-difluoro-9-methyl-18-(1-propan-2-ylpiperidin-4-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one
SMILESCC(C)N1CCC(c2cc3c4ncnc3n(c2=O)CCOCCCCN2CCC(CC2)CC(F)(F)c2cccc(c2)[C@@H](C)N4)CC1
InChIInChI=1S/C36H50F2N6O2/c1-25(2)43-16-11-28(12-17-43)31-22-32-33-39-24-40-34(32)44(35(31)45)18-20-46-19-5-4-13-42-14-9-27(10-15-42)23-36(37,38)30-8-6-7-29(21-30)26(3)41-33/h6-8,21-22,24-28H,4-5,9-20,23H2,1-3H3,(H,39,40,41)/t26-/m1/s1
InChIKeyMHIKBMVJZXVZTD-AREMUKBSSA-N
MW636.83 g/mol
LogP6.56
Rot. Bonds2

About (9R)-3,3-difluoro-9-methyl-18-(1-propan-2-ylpiperidin-4-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one

(9R)-3,3-difluoro-9-methyl-18-(1-propan-2-ylpiperidin-4-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one (PubChem CID 169313463) has the molecular formula C36H50F2N6O2 and a molecular weight of 636.83 g/mol. Its IUPAC name is (9R)-3,3-difluoro-9-methyl-18-(1-propan-2-ylpiperidin-4-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one.

Molecular Properties

Compound Name(9R)-3,3-difluoro-9-methyl-18-(1-propan-2-ylpiperidin-4-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one
PubChem CID169313463
Molecular FormulaC36H50F2N6O2
Molecular Weight636.83 g/mol
Exact Mass636.40
IUPAC Name(9R)-3,3-difluoro-9-methyl-18-(1-propan-2-ylpiperidin-4-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one
SMILESCC(C)N1CCC(c2cc3c4ncnc3n(c2=O)CCOCCCCN2CCC(CC2)CC(F)(F)c2cccc(c2)[C@@H](C)N4)CC1
InChIInChI=1S/C36H50F2N6O2/c1-25(2)43-16-11-28(12-17-43)31-22-32-33-39-24-40-34(32)44(35(31)45)18-20-46-19-5-4-13-42-14-9-27(10-15-42)23-36(37,38)30-8-6-7-29(21-30)26(3)41-33/h6-8,21-22,24-28H,4-5,9-20,23H2,1-3H3,(H,39,40,41)/t26-/m1/s1
InChIKeyMHIKBMVJZXVZTD-AREMUKBSSA-N
XLogP6.56
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.83
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9R)-3,3-difluoro-9-methyl-18-(1-propan-2-ylpiperidin-4-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R)-3,3-difluoro-9-methyl-18-(1-propan-2-ylpiperidin-4-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one?
The IUPAC name of (9R)-3,3-difluoro-9-methyl-18-(1-propan-2-ylpiperidin-4-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one (CID 169313463) is (9R)-3,3-difluoro-9-methyl-18-(1-propan-2-ylpiperidin-4-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one.
What is the SMILES notation for (9R)-3,3-difluoro-9-methyl-18-(1-propan-2-ylpiperidin-4-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one?
The canonical SMILES for (9R)-3,3-difluoro-9-methyl-18-(1-propan-2-ylpiperidin-4-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one is CC(C)N1CCC(c2cc3c4ncnc3n(c2=O)CCOCCCCN2CCC(CC2)CC(F)(F)c2cccc(c2)[C@@H](C)N4)CC1.
What is the InChIKey of (9R)-3,3-difluoro-9-methyl-18-(1-propan-2-ylpiperidin-4-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one?
The InChIKey is MHIKBMVJZXVZTD-AREMUKBSSA-N. The full InChI is InChI=1S/C36H50F2N6O2/c1-25(2)43-16-11-28(12-17-43)31-22-32-33-39-24-40-34(32)44(35(31)45)18-20-46-19-5-4-13-42-14-9-27(10-15-42)23-36(37,38)30-8-6-7-29(21-30)26(3)41-33/h6-8,21-22,24-28H,4-5,9-20,23H2,1-3H3,(H,39,40,41)/t26-/m1/s1.
What are the key properties of (9R)-3,3-difluoro-9-methyl-18-(1-propan-2-ylpiperidin-4-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one?
(9R)-3,3-difluoro-9-methyl-18-(1-propan-2-ylpiperidin-4-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one has a molecular weight of 636.83 g/mol, XLogP of 6.56, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-3,3-difluoro-9-methyl-18-(1-propan-2-ylpiperidin-4-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one is sourced from PubChem (CID 169313463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).