(5r)-8-Amino-3-Fluoro-5,19-Dimethyl-20-Oxo-5,18,19,20-Tetrahydro-11,7-(Azeno)pyrido[2',1':2,3]imidazo[4,5-H][2,5,11]benzoxadiazacyclotetradecine-14-Carbonitrile

C23H18FN7O2 — CID 89816720

IUPAC(20R)-23-amino-17-fluoro-12,20-dimethyl-13-oxo-21-oxa-3,9,12,24,26-pentazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaene-5-carbonitrile
SMILESC[C@@H]1C2=C(C=CC(=C2)F)C(=O)N(CC3=C(C4=CN=C(C(=N4)O1)N)N5C=C(C=CC5=N3)C#N)C
InChIInChI=1S/C23H18FN7O2/c1-12-16-7-14(24)4-5-15(16)23(32)30(2)11-18-20(17-9-27-21(26)22(29-17)33-12)31-10-13(8-25)3-6-19(31)28-18/h3-7,9-10,12H,11H2,1-2H3,(H2,26,27)/t12-/m1/s1
InChIKeyMOENETCLMCOREY-GFCCVEGCSA-N
MW443.40 g/mol
LogP2.10
Rot. Bonds

About (5r)-8-Amino-3-Fluoro-5,19-Dimethyl-20-Oxo-5,18,19,20-Tetrahydro-11,7-(Azeno)pyrido[2',1':2,3]imidazo[4,5-H][2,5,11]benzoxadiazacyclotetradecine-14-Carbonitrile

(5r)-8-Amino-3-Fluoro-5,19-Dimethyl-20-Oxo-5,18,19,20-Tetrahydro-11,7-(Azeno)pyrido[2',1':2,3]imidazo[4,5-H][2,5,11]benzoxadiazacyclotetradecine-14-Carbonitrile (PubChem CID 89816720) has the molecular formula C23H18FN7O2 and a molecular weight of 443.40 g/mol. Its IUPAC name is (20R)-23-amino-17-fluoro-12,20-dimethyl-13-oxo-21-oxa-3,9,12,24,26-pentazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaene-5-carbonitrile.

Molecular Properties

Compound Name(5r)-8-Amino-3-Fluoro-5,19-Dimethyl-20-Oxo-5,18,19,20-Tetrahydro-11,7-(Azeno)pyrido[2',1':2,3]imidazo[4,5-H][2,5,11]benzoxadiazacyclotetradecine-14-Carbonitrile
PubChem CID89816720
Molecular FormulaC23H18FN7O2
Molecular Weight443.40 g/mol
Exact Mass443.15
IUPAC Name(20R)-23-amino-17-fluoro-12,20-dimethyl-13-oxo-21-oxa-3,9,12,24,26-pentazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaene-5-carbonitrile
SMILESC[C@@H]1C2=C(C=CC(=C2)F)C(=O)N(CC3=C(C4=CN=C(C(=N4)O1)N)N5C=C(C=CC5=N3)C#N)C
InChIInChI=1S/C23H18FN7O2/c1-12-16-7-14(24)4-5-15(16)23(32)30(2)11-18-20(17-9-27-21(26)22(29-17)33-12)31-10-13(8-25)3-6-19(31)28-18/h3-7,9-10,12H,11H2,1-2H3,(H2,26,27)/t12-/m1/s1
InChIKeyMOENETCLMCOREY-GFCCVEGCSA-N
XLogP2.10
TPSA122.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms33
Complexity792

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5r)-8-Amino-3-Fluoro-5,19-Dimethyl-20-Oxo-5,18,19,20-Tetrahydro-11,7-(Azeno)pyrido[2',1':2,3]imidazo[4,5-H][2,5,11]benzoxadiazacyclotetradecine-14-Carbonitrile with MolForge

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Related Compounds

2-[(1r)-1-{[3-Amino-6-(2-Methoxypyridin-3-Yl)pyrazin-2-Yl]oxy}ethyl]-4-Fluoro-N-Methylbenzamide
CID 73819542
(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
(12S)-N,N,4,5-tetramethyl-12-(2-methylphenyl)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
CID 11245432
(12S)-12-(4-fluorophenyl)-N,N,4,5-tetramethyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
CID 11485439
N,N,2,3-Tetramethyl-9-(2-methylphenyl)-8,9-dihydro-7H-imidazo[1,2-a]pyrano[2,3-c]pyridine-6-carboxamide
CID 23729812
9-(2-Fluorophenyl)-N,N,2,3-tetramethyl-8,9-dihydro-7H-imidazo[1,2-a]pyrano[2,3-c]pyridine-6-carboxamide
CID 23729813
(12R)-N,N,4,5-tetramethyl-12-(2-methylphenyl)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
CID 23730526
(12S)-12-(2-fluorophenyl)-N,N,4,5-tetramethyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
CID 23730527
(12R)-12-(4-fluorophenyl)-N,N,4,5-tetramethyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
CID 23730529
9-(4-Fluorophenyl)-N,N,2,3-tetramethyl-8,9-dihydro-7H-imidazo[1,2-a]pyrano[2,3-c]pyridine-6-carboxamide
CID 23730960
(20R)-23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24-pentazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),2(10),4,6,8,14(19),15,17,22,24-decaen-13-one
CID 89808125
N,N-Diethyl-2,3-dimethyl-9-phenyl-8,9-dihydro-7H-imidazo[1,2-a]pyrano[2,3-c]pyridine-6-carboxamide
CID 9842699

Frequently Asked Questions

What is the IUPAC name of (5r)-8-Amino-3-Fluoro-5,19-Dimethyl-20-Oxo-5,18,19,20-Tetrahydro-11,7-(Azeno)pyrido[2',1':2,3]imidazo[4,5-H][2,5,11]benzoxadiazacyclotetradecine-14-Carbonitrile?
The IUPAC name of (5r)-8-Amino-3-Fluoro-5,19-Dimethyl-20-Oxo-5,18,19,20-Tetrahydro-11,7-(Azeno)pyrido[2',1':2,3]imidazo[4,5-H][2,5,11]benzoxadiazacyclotetradecine-14-Carbonitrile (CID 89816720) is (20R)-23-amino-17-fluoro-12,20-dimethyl-13-oxo-21-oxa-3,9,12,24,26-pentazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaene-5-carbonitrile.
What is the SMILES notation for (5r)-8-Amino-3-Fluoro-5,19-Dimethyl-20-Oxo-5,18,19,20-Tetrahydro-11,7-(Azeno)pyrido[2',1':2,3]imidazo[4,5-H][2,5,11]benzoxadiazacyclotetradecine-14-Carbonitrile?
The canonical SMILES for (5r)-8-Amino-3-Fluoro-5,19-Dimethyl-20-Oxo-5,18,19,20-Tetrahydro-11,7-(Azeno)pyrido[2',1':2,3]imidazo[4,5-H][2,5,11]benzoxadiazacyclotetradecine-14-Carbonitrile is C[C@@H]1C2=C(C=CC(=C2)F)C(=O)N(CC3=C(C4=CN=C(C(=N4)O1)N)N5C=C(C=CC5=N3)C#N)C.
What is the InChIKey of (5r)-8-Amino-3-Fluoro-5,19-Dimethyl-20-Oxo-5,18,19,20-Tetrahydro-11,7-(Azeno)pyrido[2',1':2,3]imidazo[4,5-H][2,5,11]benzoxadiazacyclotetradecine-14-Carbonitrile?
The InChIKey is MOENETCLMCOREY-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H18FN7O2/c1-12-16-7-14(24)4-5-15(16)23(32)30(2)11-18-20(17-9-27-21(26)22(29-17)33-12)31-10-13(8-25)3-6-19(31)28-18/h3-7,9-10,12H,11H2,1-2H3,(H2,26,27)/t12-/m1/s1.
What are the key properties of (5r)-8-Amino-3-Fluoro-5,19-Dimethyl-20-Oxo-5,18,19,20-Tetrahydro-11,7-(Azeno)pyrido[2',1':2,3]imidazo[4,5-H][2,5,11]benzoxadiazacyclotetradecine-14-Carbonitrile?
(5r)-8-Amino-3-Fluoro-5,19-Dimethyl-20-Oxo-5,18,19,20-Tetrahydro-11,7-(Azeno)pyrido[2',1':2,3]imidazo[4,5-H][2,5,11]benzoxadiazacyclotetradecine-14-Carbonitrile has a molecular weight of 443.40 g/mol, XLogP of 2.10, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5r)-8-Amino-3-Fluoro-5,19-Dimethyl-20-Oxo-5,18,19,20-Tetrahydro-11,7-(Azeno)pyrido[2',1':2,3]imidazo[4,5-H][2,5,11]benzoxadiazacyclotetradecine-14-Carbonitrile is sourced from PubChem (CID 89816720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).