(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

C23H22FN7O — CID 146477023

IUPAC(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
SMILESCN1Cc2nn(C)c(C#N)c2-c2cnc(N)c(c2)N2CCC[C@@H]2c2cc(F)ccc2C1=O
InChIInChI=1S/C23H22FN7O/c1-29-12-17-21(20(10-25)30(2)28-17)13-8-19(22(26)27-11-13)31-7-3-4-18(31)16-9-14(24)5-6-15(16)23(29)32/h5-6,8-9,11,18H,3-4,7,12H2,1-2H3,(H2,26,27)/t18-/m1/s1
InChIKeyGEHKIVYEVAMFPL-GOSISDBHSA-N
MW431.48 g/mol
LogP3.00
Rot. Bonds

About (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

(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 (PubChem CID 146477023) has the molecular formula C23H22FN7O and a molecular weight of 431.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146477023
Molecular FormulaC23H22FN7O
Molecular Weight431.48 g/mol
Exact Mass431.19
IUPAC Name(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
SMILESCN1Cc2nn(C)c(C#N)c2-c2cnc(N)c(c2)N2CCC[C@@H]2c2cc(F)ccc2C1=O
InChIInChI=1S/C23H22FN7O/c1-29-12-17-21(20(10-25)30(2)28-17)13-8-19(22(26)27-11-13)31-7-3-4-18(31)16-9-14(24)5-6-15(16)23(29)32/h5-6,8-9,11,18H,3-4,7,12H2,1-2H3,(H2,26,27)/t18-/m1/s1
InChIKeyGEHKIVYEVAMFPL-GOSISDBHSA-N
XLogP3.00
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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-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
(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
18-amino-16-butyl-13-fluoro-4,8-dimethyl-9-oxo-4,5,8,16,19,21-hexazatetracyclo[15.3.1.02,6.010,15]henicosa-1(20),2,5,10(15),11,13,17(21),18-octaene-3-carbonitrile
CID 146477006
(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
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
22-amino-16-fluoro-4,9,9,19-tetramethyl-10-oxo-20-oxa-4,5,8,11,23-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;ethane
CID 144822668
19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
CID 123486918
(19S)-23-amino-16-fluoro-4,19-dimethyl-9,11,11-trioxo-11λ6-thia-4,5,8,10,12,24-hexazapentacyclo[20.3.1.02,6.08,12.013,18]hexacosa-1(26),2,5,13(18),14,16,22,24-octaene-3-carbonitrile
CID 118003115
(16S)-23-amino-13-fluoro-3-methoxy-4,8-dimethyl-18-oxa-4,5,8,21,24,26-hexazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(25),2,5,10(15),11,13,22(26),23-octaen-9-one
CID 162710986

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1Cc2nn(C)c(C#N)c2-c2cnc(N)c(c2)N2CCC[C@@H]2c2cc(F)ccc2C1=O.
What is the InChIKey of (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?
The InChIKey is GEHKIVYEVAMFPL-GOSISDBHSA-N. The full InChI is InChI=1S/C23H22FN7O/c1-29-12-17-21(20(10-25)30(2)28-17)13-8-19(22(26)27-11-13)31-7-3-4-18(31)16-9-14(24)5-6-15(16)23(29)32/h5-6,8-9,11,18H,3-4,7,12H2,1-2H3,(H2,26,27)/t18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 431.48 g/mol, XLogP of 3.00, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146477023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).