(17S)-21-amino-9-[(dimethylamino)methyl]-14-fluoro-4,17-dimethyl-10-oxo-4,5,22,24-tetrazatetracyclo[18.3.1.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,20(24),21-octaene-3-carbonitrile

C26H30FN7O — CID 118003080

IUPAC(17S)-21-amino-9-[(dimethylamino)methyl]-14-fluoro-4,17-dimethyl-10-oxo-4,5,22,24-tetrazatetracyclo[18.3.1.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,20(24),21-octaene-3-carbonitrile
SMILESC[C@H]1CCc2nc(cnc2N)-c2c(nn(C)c2C#N)CCC(CN(C)C)C(=O)c2ccc(F)cc21
InChIInChI=1S/C26H30FN7O/c1-15-5-9-21-26(29)30-13-22(31-21)24-20(32-34(4)23(24)12-28)10-6-16(14-33(2)3)25(35)18-8-7-17(27)11-19(15)18/h7-8,11,13,15-16H,5-6,9-10,14H2,1-4H3,(H2,29,30)/t15-,16?/m0/s1
InChIKeyLRXJUGKQICTRCC-VYRBHSGPSA-N
MW475.57 g/mol
LogP3.51
Rot. Bonds2

About (17S)-21-amino-9-[(dimethylamino)methyl]-14-fluoro-4,17-dimethyl-10-oxo-4,5,22,24-tetrazatetracyclo[18.3.1.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,20(24),21-octaene-3-carbonitrile

(17S)-21-amino-9-[(dimethylamino)methyl]-14-fluoro-4,17-dimethyl-10-oxo-4,5,22,24-tetrazatetracyclo[18.3.1.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,20(24),21-octaene-3-carbonitrile (PubChem CID 118003080) has the molecular formula C26H30FN7O and a molecular weight of 475.57 g/mol. Its IUPAC name is (17S)-21-amino-9-[(dimethylamino)methyl]-14-fluoro-4,17-dimethyl-10-oxo-4,5,22,24-tetrazatetracyclo[18.3.1.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,20(24),21-octaene-3-carbonitrile.

Molecular Properties

Compound Name(17S)-21-amino-9-[(dimethylamino)methyl]-14-fluoro-4,17-dimethyl-10-oxo-4,5,22,24-tetrazatetracyclo[18.3.1.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,20(24),21-octaene-3-carbonitrile
PubChem CID118003080
Molecular FormulaC26H30FN7O
Molecular Weight475.57 g/mol
Exact Mass475.25
IUPAC Name(17S)-21-amino-9-[(dimethylamino)methyl]-14-fluoro-4,17-dimethyl-10-oxo-4,5,22,24-tetrazatetracyclo[18.3.1.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,20(24),21-octaene-3-carbonitrile
SMILESC[C@H]1CCc2nc(cnc2N)-c2c(nn(C)c2C#N)CCC(CN(C)C)C(=O)c2ccc(F)cc21
InChIInChI=1S/C26H30FN7O/c1-15-5-9-21-26(29)30-13-22(31-21)24-20(32-34(4)23(24)12-28)10-6-16(14-33(2)3)25(35)18-8-7-17(27)11-19(15)18/h7-8,11,13,15-16H,5-6,9-10,14H2,1-4H3,(H2,29,30)/t15-,16?/m0/s1
InChIKeyLRXJUGKQICTRCC-VYRBHSGPSA-N
XLogP3.51
TPSA113.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (17S)-21-amino-9-[(dimethylamino)methyl]-14-fluoro-4,17-dimethyl-10-oxo-4,5,22,24-tetrazatetracyclo[18.3.1.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,20(24),21-octaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17S)-21-amino-9-[(dimethylamino)methyl]-14-fluoro-4,17-dimethyl-10-oxo-4,5,22,24-tetrazatetracyclo[18.3.1.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,20(24),21-octaene-3-carbonitrile?
The IUPAC name of (17S)-21-amino-9-[(dimethylamino)methyl]-14-fluoro-4,17-dimethyl-10-oxo-4,5,22,24-tetrazatetracyclo[18.3.1.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,20(24),21-octaene-3-carbonitrile (CID 118003080) is (17S)-21-amino-9-[(dimethylamino)methyl]-14-fluoro-4,17-dimethyl-10-oxo-4,5,22,24-tetrazatetracyclo[18.3.1.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,20(24),21-octaene-3-carbonitrile.
What is the SMILES notation for (17S)-21-amino-9-[(dimethylamino)methyl]-14-fluoro-4,17-dimethyl-10-oxo-4,5,22,24-tetrazatetracyclo[18.3.1.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,20(24),21-octaene-3-carbonitrile?
The canonical SMILES for (17S)-21-amino-9-[(dimethylamino)methyl]-14-fluoro-4,17-dimethyl-10-oxo-4,5,22,24-tetrazatetracyclo[18.3.1.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,20(24),21-octaene-3-carbonitrile is C[C@H]1CCc2nc(cnc2N)-c2c(nn(C)c2C#N)CCC(CN(C)C)C(=O)c2ccc(F)cc21.
What is the InChIKey of (17S)-21-amino-9-[(dimethylamino)methyl]-14-fluoro-4,17-dimethyl-10-oxo-4,5,22,24-tetrazatetracyclo[18.3.1.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,20(24),21-octaene-3-carbonitrile?
The InChIKey is LRXJUGKQICTRCC-VYRBHSGPSA-N. The full InChI is InChI=1S/C26H30FN7O/c1-15-5-9-21-26(29)30-13-22(31-21)24-20(32-34(4)23(24)12-28)10-6-16(14-33(2)3)25(35)18-8-7-17(27)11-19(15)18/h7-8,11,13,15-16H,5-6,9-10,14H2,1-4H3,(H2,29,30)/t15-,16?/m0/s1.
What are the key properties of (17S)-21-amino-9-[(dimethylamino)methyl]-14-fluoro-4,17-dimethyl-10-oxo-4,5,22,24-tetrazatetracyclo[18.3.1.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,20(24),21-octaene-3-carbonitrile?
(17S)-21-amino-9-[(dimethylamino)methyl]-14-fluoro-4,17-dimethyl-10-oxo-4,5,22,24-tetrazatetracyclo[18.3.1.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,20(24),21-octaene-3-carbonitrile has a molecular weight of 475.57 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-21-amino-9-[(dimethylamino)methyl]-14-fluoro-4,17-dimethyl-10-oxo-4,5,22,24-tetrazatetracyclo[18.3.1.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,20(24),21-octaene-3-carbonitrile is sourced from PubChem (CID 118003080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).