(8R)-2,2-difluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one

C35H49F2N7O2 — CID 169313196

IUPAC(8R)-2,2-difluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one
SMILESCC(C)N1CCN(c2cc3c4ncnc3n(c2=O)CCCOCCCCN2CCC(CC2)C(F)(F)c2cccc(c2)[C@@H](C)N4)CC1
InChIInChI=1S/C35H49F2N7O2/c1-25(2)42-16-18-43(19-17-42)31-23-30-32-38-24-39-33(30)44(34(31)45)13-7-21-46-20-5-4-12-41-14-10-28(11-15-41)35(36,37)29-9-6-8-27(22-29)26(3)40-32/h6,8-9,22-26,28H,4-5,7,10-21H2,1-3H3,(H,38,39,40)/t26-/m1/s1
InChIKeyICZBUTCMOIGYMU-AREMUKBSSA-N
MW637.82 g/mol
LogP5.50
Rot. Bonds2

About (8R)-2,2-difluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one

(8R)-2,2-difluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one (PubChem CID 169313196) has the molecular formula C35H49F2N7O2 and a molecular weight of 637.82 g/mol. Its IUPAC name is (8R)-2,2-difluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one.

Molecular Properties

Compound Name(8R)-2,2-difluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one
PubChem CID169313196
Molecular FormulaC35H49F2N7O2
Molecular Weight637.82 g/mol
Exact Mass637.39
IUPAC Name(8R)-2,2-difluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one
SMILESCC(C)N1CCN(c2cc3c4ncnc3n(c2=O)CCCOCCCCN2CCC(CC2)C(F)(F)c2cccc(c2)[C@@H](C)N4)CC1
InChIInChI=1S/C35H49F2N7O2/c1-25(2)42-16-18-43(19-17-42)31-23-30-32-38-24-39-33(30)44(34(31)45)13-7-21-46-20-5-4-12-41-14-10-28(11-15-41)35(36,37)29-9-6-8-27(22-29)26(3)40-32/h6,8-9,22-26,28H,4-5,7,10-21H2,1-3H3,(H,38,39,40)/t26-/m1/s1
InChIKeyICZBUTCMOIGYMU-AREMUKBSSA-N
XLogP5.50
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.82
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (8R)-2,2-difluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),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-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one?
The IUPAC name of (8R)-2,2-difluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one (CID 169313196) is (8R)-2,2-difluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one.
What is the SMILES notation for (8R)-2,2-difluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one?
The canonical SMILES for (8R)-2,2-difluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one is CC(C)N1CCN(c2cc3c4ncnc3n(c2=O)CCCOCCCCN2CCC(CC2)C(F)(F)c2cccc(c2)[C@@H](C)N4)CC1.
What is the InChIKey of (8R)-2,2-difluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one?
The InChIKey is ICZBUTCMOIGYMU-AREMUKBSSA-N. The full InChI is InChI=1S/C35H49F2N7O2/c1-25(2)42-16-18-43(19-17-42)31-23-30-32-38-24-39-33(30)44(34(31)45)13-7-21-46-20-5-4-12-41-14-10-28(11-15-41)35(36,37)29-9-6-8-27(22-29)26(3)40-32/h6,8-9,22-26,28H,4-5,7,10-21H2,1-3H3,(H,38,39,40)/t26-/m1/s1.
What are the key properties of (8R)-2,2-difluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one?
(8R)-2,2-difluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one has a molecular weight of 637.82 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-2,2-difluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one is sourced from PubChem (CID 169313196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).