23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile

C21H16FN9O2 — CID 123940185

IUPAC23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile
SMILESCC1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)Cc2ncnc(=O)n2-c2ccc(F)cc21
InChIInChI=1S/C21H16FN9O2/c1-10-12-5-11(22)3-4-15(12)31-17(26-9-27-21(31)32)6-13-18(16(7-23)30(2)29-13)14-8-25-19(24)20(28-14)33-10/h3-5,8-10H,6H2,1-2H3,(H2,24,25)
InChIKeyNKFDMNYRFUPVOJ-UHFFFAOYSA-N
MW445.42 g/mol
LogP1.46
Rot. Bonds

About 23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile

23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile (PubChem CID 123940185) has the molecular formula C21H16FN9O2 and a molecular weight of 445.42 g/mol. Its IUPAC name is 23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile.

Molecular Properties

Compound Name23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile
PubChem CID123940185
Molecular FormulaC21H16FN9O2
Molecular Weight445.42 g/mol
Exact Mass445.14
IUPAC Name23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile
SMILESCC1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)Cc2ncnc(=O)n2-c2ccc(F)cc21
InChIInChI=1S/C21H16FN9O2/c1-10-12-5-11(22)3-4-15(12)31-17(26-9-27-21(31)32)6-13-18(16(7-23)30(2)29-13)14-8-25-19(24)20(28-14)33-10/h3-5,8-10H,6H2,1-2H3,(H2,24,25)
InChIKeyNKFDMNYRFUPVOJ-UHFFFAOYSA-N
XLogP1.46
TPSA150.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.42
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-(2-methoxy-3-pyridinyl)pyrazin-2-amine
CID 89713230
(16R)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one
CID 90644199
3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 67467673
3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-(3-methyltriazol-4-yl)pyridin-2-amine
CID 76318349
4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-1-methylpyrazole-3-carbonitrile
CID 76322031
(16S)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one
CID 90644200
1-(3-Tert-butyl-1-phenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea
CID 10322012
1-[3-Tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea
CID 10368555
3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine
CID 54588445
1-(1-Benzyl-3-tert-butylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea
CID 58614972
1-(1,3-Diphenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea
CID 58614994
1-[1-(4-Fluorophenyl)-3-(oxolan-2-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea
CID 58615022

Frequently Asked Questions

What is the IUPAC name of 23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile?
The IUPAC name of 23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile (CID 123940185) is 23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile.
What is the SMILES notation for 23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile?
The canonical SMILES for 23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile is CC1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)Cc2ncnc(=O)n2-c2ccc(F)cc21.
What is the InChIKey of 23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile?
The InChIKey is NKFDMNYRFUPVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN9O2/c1-10-12-5-11(22)3-4-15(12)31-17(26-9-27-21(31)32)6-13-18(16(7-23)30(2)29-13)14-8-25-19(24)20(28-14)33-10/h3-5,8-10H,6H2,1-2H3,(H2,24,25).
What are the key properties of 23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile?
23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile has a molecular weight of 445.42 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile is sourced from PubChem (CID 123940185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).