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

C28H34FN7O2 — CID 144822668

IUPAC22-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
SMILESCC.CC.CC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN2C(=NC(=O)C2(C)C)c2ccc(F)cc21
InChIInChI=1S/C24H22FN7O2.2C2H6/c1-12-16-8-14(25)5-6-15(16)22-29-23(33)24(2,3)32(22)11-17-20(18(9-26)31(4)30-17)13-7-19(34-12)21(27)28-10-13;2*1-2/h5-8,10,12H,11H2,1-4H3,(H2,27,28);2*1-2H3
InChIKeyUCWKVSXUCVJVJK-UHFFFAOYSA-N
MW519.63 g/mol
LogP5.15
Rot. Bonds

About 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

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 (PubChem CID 144822668) has the molecular formula C28H34FN7O2 and a molecular weight of 519.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name22-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
PubChem CID144822668
Molecular FormulaC28H34FN7O2
Molecular Weight519.63 g/mol
Exact Mass519.28
IUPAC Name22-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
SMILESCC.CC.CC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN2C(=NC(=O)C2(C)C)c2ccc(F)cc21
InChIInChI=1S/C24H22FN7O2.2C2H6/c1-12-16-8-14(25)5-6-15(16)22-29-23(33)24(2,3)32(22)11-17-20(18(9-26)31(4)30-17)13-7-19(34-12)21(27)28-10-13;2*1-2/h5-8,10,12H,11H2,1-4H3,(H2,27,28);2*1-2H3
InChIKeyUCWKVSXUCVJVJK-UHFFFAOYSA-N
XLogP5.15
TPSA122.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.63
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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

(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
(16R)-19-amino-13-fluoro-4,16-dimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile
CID 118002817
23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile
CID 166836430
(19R)-22-amino-16-fluoro-4,11,19-trimethyl-10-oxo-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile
CID 118002900
(16R)-19-amino-13-fluoro-4,16-dimethylspiro[9,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile
CID 118003017
19-amino-8-ethyl-13-fluoro-4,16-dimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
CID 123474735
19-amino-13-fluoro-4,8,16-trimethyl-7-oxo-9,17-dioxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
CID 123165339
(20R)-23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile
CID 118003043
21-amino-15-fluoro-4,18-dimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.18,10.02,6.012,17]pentacosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile
CID 123160314
22-amino-16-fluoro-4,19-dimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.18,11.02,6.013,18]hexacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile
CID 123253192
19-amino-13-fluoro-4,16-dimethyl-8-oxo-17-oxa-8λ4-thia-4,5,7,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
CID 137090800
(19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-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
CID 122434376

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.CC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN2C(=NC(=O)C2(C)C)c2ccc(F)cc21.
What is the InChIKey of 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?
The InChIKey is UCWKVSXUCVJVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O2.2C2H6/c1-12-16-8-14(25)5-6-15(16)22-29-23(33)24(2,3)32(22)11-17-20(18(9-26)31(4)30-17)13-7-19(34-12)21(27)28-10-13;2*1-2/h5-8,10,12H,11H2,1-4H3,(H2,27,28);2*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 519.63 g/mol, XLogP of 5.15, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144822668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).