1-[(8R)-2,2-difluoro-8-methyl-18,24-dioxo-9,11,13,19,23,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile

C31H35F2N7O2 — CID 169313456

IUPAC1-[(8R)-2,2-difluoro-8-methyl-18,24-dioxo-9,11,13,19,23,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile
SMILESC[C@H]1Nc2ncnc3c2cc(C2(C#N)CC2)c(=O)n3CCCNC(=O)CCN2CCC(CC2)C(F)(F)c2cccc1c2
InChIInChI=1S/C31H35F2N7O2/c1-20-21-4-2-5-23(16-21)31(32,33)22-6-13-39(14-7-22)15-8-26(41)35-11-3-12-40-28-24(27(38-20)36-19-37-28)17-25(29(40)42)30(18-34)9-10-30/h2,4-5,16-17,19-20,22H,3,6-15H2,1H3,(H,35,41)(H,36,37,38)/t20-/m1/s1
InChIKeyWADCFJSFNPLCBD-HXUWFJFHSA-N
MW575.66 g/mol
LogP4.23
Rot. Bonds1

About 1-[(8R)-2,2-difluoro-8-methyl-18,24-dioxo-9,11,13,19,23,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile

1-[(8R)-2,2-difluoro-8-methyl-18,24-dioxo-9,11,13,19,23,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile (PubChem CID 169313456) has the molecular formula C31H35F2N7O2 and a molecular weight of 575.66 g/mol. Its IUPAC name is 1-[(8R)-2,2-difluoro-8-methyl-18,24-dioxo-9,11,13,19,23,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(8R)-2,2-difluoro-8-methyl-18,24-dioxo-9,11,13,19,23,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile
PubChem CID169313456
Molecular FormulaC31H35F2N7O2
Molecular Weight575.66 g/mol
Exact Mass575.28
IUPAC Name1-[(8R)-2,2-difluoro-8-methyl-18,24-dioxo-9,11,13,19,23,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile
SMILESC[C@H]1Nc2ncnc3c2cc(C2(C#N)CC2)c(=O)n3CCCNC(=O)CCN2CCC(CC2)C(F)(F)c2cccc1c2
InChIInChI=1S/C31H35F2N7O2/c1-20-21-4-2-5-23(16-21)31(32,33)22-6-13-39(14-7-22)15-8-26(41)35-11-3-12-40-28-24(27(38-20)36-19-37-28)17-25(29(40)42)30(18-34)9-10-30/h2,4-5,16-17,19-20,22H,3,6-15H2,1H3,(H,35,41)(H,36,37,38)/t20-/m1/s1
InChIKeyWADCFJSFNPLCBD-HXUWFJFHSA-N
XLogP4.23
TPSA115.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.66
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(8R)-2,2-difluoro-8-methyl-18,24-dioxo-9,11,13,19,23,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(8R)-2,2-difluoro-8-methyl-18,24-dioxo-9,11,13,19,23,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(8R)-2,2-difluoro-8-methyl-18,24-dioxo-9,11,13,19,23,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile (CID 169313456) is 1-[(8R)-2,2-difluoro-8-methyl-18,24-dioxo-9,11,13,19,23,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(8R)-2,2-difluoro-8-methyl-18,24-dioxo-9,11,13,19,23,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(8R)-2,2-difluoro-8-methyl-18,24-dioxo-9,11,13,19,23,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile is C[C@H]1Nc2ncnc3c2cc(C2(C#N)CC2)c(=O)n3CCCNC(=O)CCN2CCC(CC2)C(F)(F)c2cccc1c2.
What is the InChIKey of 1-[(8R)-2,2-difluoro-8-methyl-18,24-dioxo-9,11,13,19,23,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile?
The InChIKey is WADCFJSFNPLCBD-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H35F2N7O2/c1-20-21-4-2-5-23(16-21)31(32,33)22-6-13-39(14-7-22)15-8-26(41)35-11-3-12-40-28-24(27(38-20)36-19-37-28)17-25(29(40)42)30(18-34)9-10-30/h2,4-5,16-17,19-20,22H,3,6-15H2,1H3,(H,35,41)(H,36,37,38)/t20-/m1/s1.
What are the key properties of 1-[(8R)-2,2-difluoro-8-methyl-18,24-dioxo-9,11,13,19,23,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile?
1-[(8R)-2,2-difluoro-8-methyl-18,24-dioxo-9,11,13,19,23,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile has a molecular weight of 575.66 g/mol, XLogP of 4.23, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R)-2,2-difluoro-8-methyl-18,24-dioxo-9,11,13,19,23,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 169313456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).