(6R)-23-amino-9-fluoro-14,16-dimethyl-13-oxo-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15(19),17,20(24),21-octaene-18-carbonitrile

C22H20FN7O — CID 167264193

IUPAC(6R)-23-amino-9-fluoro-14,16-dimethyl-13-oxo-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15(19),17,20(24),21-octaene-18-carbonitrile
SMILESCN1C(=O)c2ccc(F)cc2[C@H]2CCCN2c2cc(cnc2N)-c2c(C#N)nn(C)c21
InChIInChI=1S/C22H20FN7O/c1-28-21-19(16(10-24)27-29(21)2)12-8-18(20(25)26-11-12)30-7-3-4-17(30)15-9-13(23)5-6-14(15)22(28)31/h5-6,8-9,11,17H,3-4,7H2,1-2H3,(H2,25,26)/t17-/m1/s1
InChIKeyKOHWRNFOXUUTOL-QGZVFWFLSA-N
MW417.45 g/mol
LogP3.01
Rot. Bonds

About (6R)-23-amino-9-fluoro-14,16-dimethyl-13-oxo-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15(19),17,20(24),21-octaene-18-carbonitrile

(6R)-23-amino-9-fluoro-14,16-dimethyl-13-oxo-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15(19),17,20(24),21-octaene-18-carbonitrile (PubChem CID 167264193) has the molecular formula C22H20FN7O and a molecular weight of 417.45 g/mol. Its IUPAC name is (6R)-23-amino-9-fluoro-14,16-dimethyl-13-oxo-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15(19),17,20(24),21-octaene-18-carbonitrile.

Molecular Properties

Compound Name(6R)-23-amino-9-fluoro-14,16-dimethyl-13-oxo-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15(19),17,20(24),21-octaene-18-carbonitrile
PubChem CID167264193
Molecular FormulaC22H20FN7O
Molecular Weight417.45 g/mol
Exact Mass417.17
IUPAC Name(6R)-23-amino-9-fluoro-14,16-dimethyl-13-oxo-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15(19),17,20(24),21-octaene-18-carbonitrile
SMILESCN1C(=O)c2ccc(F)cc2[C@H]2CCCN2c2cc(cnc2N)-c2c(C#N)nn(C)c21
InChIInChI=1S/C22H20FN7O/c1-28-21-19(16(10-24)27-29(21)2)12-8-18(20(25)26-11-12)30-7-3-4-17(30)15-9-13(23)5-6-14(15)22(28)31/h5-6,8-9,11,17H,3-4,7H2,1-2H3,(H2,25,26)/t17-/m1/s1
InChIKeyKOHWRNFOXUUTOL-QGZVFWFLSA-N
XLogP3.01
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6R)-23-amino-9-fluoro-14,16-dimethyl-13-oxo-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15(19),17,20(24),21-octaene-18-carbonitrile with MolForge

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Related Compounds

(6R)-24-amino-9-fluoro-14,18-dimethyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaene-19-carbonitrile
CID 146477023
(6R)-23-amino-9-fluoro-14,17-dimethyl-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15,18,20(24),21-octaen-13-one
CID 167264822
(6R)-24-amino-9-fluoro-19-methoxy-14,18-dimethyl-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-13-one
CID 162711003
(16S)-23-amino-13-fluoro-4,8-dimethyl-18-oxa-4,5,8,21,24-pentazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(26),2,5,10(15),11,13,22,24-octaen-9-one
CID 162710960
N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16(20),18,21(25),22-octaen-17-yl]ethyl]-3-[2-[2-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 146476824
(6R)-24-amino-9-fluoro-14,18,19-trimethyl-2,14,17,18,22,23,25-heptazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one
CID 162710940
(19R)-22-amino-16-fluoro-5,10,19-trimethyl-20-oxa-11-thia-4,5,9,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),13(18),14,16,21,23-nonaene-3-carbonitrile
CID 166833156
N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide
CID 167263985
(13R)-16-amino-10-fluoro-3,13-dimethyl-14-oxa-2,5,17,22,23-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),21-decaene-21-carbonitrile
CID 178074372
(19R)-22-amino-16-fluoro-5,10,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile
CID 164718892
23-amino-17-fluoro-5-methyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),3,8(13),9,14(19),15,17,22,24-decaene-3-carbonitrile;ethane
CID 171529358
(19R)-22-amino-16-fluoro-4,9,19-trimethyl-10-oxo-20-oxa-4,5,8,9,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile
CID 118002866

Frequently Asked Questions

What is the IUPAC name of (6R)-23-amino-9-fluoro-14,16-dimethyl-13-oxo-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15(19),17,20(24),21-octaene-18-carbonitrile?
The IUPAC name of (6R)-23-amino-9-fluoro-14,16-dimethyl-13-oxo-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15(19),17,20(24),21-octaene-18-carbonitrile (CID 167264193) is (6R)-23-amino-9-fluoro-14,16-dimethyl-13-oxo-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15(19),17,20(24),21-octaene-18-carbonitrile.
What is the SMILES notation for (6R)-23-amino-9-fluoro-14,16-dimethyl-13-oxo-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15(19),17,20(24),21-octaene-18-carbonitrile?
The canonical SMILES for (6R)-23-amino-9-fluoro-14,16-dimethyl-13-oxo-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15(19),17,20(24),21-octaene-18-carbonitrile is CN1C(=O)c2ccc(F)cc2[C@H]2CCCN2c2cc(cnc2N)-c2c(C#N)nn(C)c21.
What is the InChIKey of (6R)-23-amino-9-fluoro-14,16-dimethyl-13-oxo-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15(19),17,20(24),21-octaene-18-carbonitrile?
The InChIKey is KOHWRNFOXUUTOL-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H20FN7O/c1-28-21-19(16(10-24)27-29(21)2)12-8-18(20(25)26-11-12)30-7-3-4-17(30)15-9-13(23)5-6-14(15)22(28)31/h5-6,8-9,11,17H,3-4,7H2,1-2H3,(H2,25,26)/t17-/m1/s1.
What are the key properties of (6R)-23-amino-9-fluoro-14,16-dimethyl-13-oxo-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15(19),17,20(24),21-octaene-18-carbonitrile?
(6R)-23-amino-9-fluoro-14,16-dimethyl-13-oxo-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15(19),17,20(24),21-octaene-18-carbonitrile has a molecular weight of 417.45 g/mol, XLogP of 3.01, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-23-amino-9-fluoro-14,16-dimethyl-13-oxo-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15(19),17,20(24),21-octaene-18-carbonitrile is sourced from PubChem (CID 167264193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).