5-[(2R,14S,16S)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-fluorobenzonitrile

C23H20FN3O2 — CID 166924117

IUPAC5-[(2R,14S,16S)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(C2Nc3ccc4[nH]ccc4c3[C@H]3C4CC([C@H](O)C4O)[C@@H]23)ccc1F
InChIInChI=1S/C23H20FN3O2/c24-15-2-1-10(7-11(15)9-25)21-20-14-8-13(22(28)23(14)29)19(20)18-12-5-6-26-16(12)3-4-17(18)27-21/h1-7,13-14,19-23,26-29H,8H2/t13?,14?,19-,20-,21?,22?,23+/m1/s1
InChIKeyACEOOAWQAGXNSI-YKVAQOJLSA-N
MW389.43 g/mol
LogP3.42
Rot. Bonds1

About 5-[(2R,14S,16S)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-fluorobenzonitrile

5-[(2R,14S,16S)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-fluorobenzonitrile (PubChem CID 166924117) has the molecular formula C23H20FN3O2 and a molecular weight of 389.43 g/mol. Its IUPAC name is 5-[(2R,14S,16S)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(2R,14S,16S)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-fluorobenzonitrile
PubChem CID166924117
Molecular FormulaC23H20FN3O2
Molecular Weight389.43 g/mol
Exact Mass389.15
IUPAC Name5-[(2R,14S,16S)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(C2Nc3ccc4[nH]ccc4c3[C@H]3C4CC([C@H](O)C4O)[C@@H]23)ccc1F
InChIInChI=1S/C23H20FN3O2/c24-15-2-1-10(7-11(15)9-25)21-20-14-8-13(22(28)23(14)29)19(20)18-12-5-6-26-16(12)3-4-17(18)27-21/h1-7,13-14,19-23,26-29H,8H2/t13?,14?,19-,20-,21?,22?,23+/m1/s1
InChIKeyACEOOAWQAGXNSI-YKVAQOJLSA-N
XLogP3.42
TPSA92.07 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-[(2R,14S,16S)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-fluorobenzonitrile 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

5-[(2R,13R,14S,16S,17R)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-methylbenzonitrile
CID 170246635
5-[(2S,13R,14R)-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-fluorobenzonitrile
CID 162431366
(1R,2R,13R,14S,15S,16S,17R)-16,17-dihydroxy-13-(1H-indazol-5-yl)-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),9-trien-6-one
CID 169279508
2-fluoro-5-[(1R,2S,13R,14R,15S)-10-methoxy-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]benzonitrile
CID 169279408
5-[(2S,13R,14R)-10-bromo-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-2-fluorobenzonitrile
CID 162431194
2-fluoro-5-piperidin-4-ylbenzonitrile
CID 16679511
2,4-difluoro-5-[(1R,2S,13R,14R,15R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzonitrile
CID 170247408
2-fluoro-5-(1H-indol-4-yl)benzonitrile
CID 22561837
5-fluoro-1H-indole-6-carbonitrile
CID 67025317
(2S,13R,14R)-13-(1H-indazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 170247334
2-fluoro-5-[(4,6,7-trifluoro-1H-indol-5-yl)oxy]benzonitrile
CID 167505529
2-fluoro-5-[[(4-hydroxycyclohexyl)amino]methyl]benzonitrile
CID 103859971

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,14S,16S)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(2R,14S,16S)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-fluorobenzonitrile (CID 166924117) is 5-[(2R,14S,16S)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(2R,14S,16S)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(2R,14S,16S)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-fluorobenzonitrile is N#Cc1cc(C2Nc3ccc4[nH]ccc4c3[C@H]3C4CC([C@H](O)C4O)[C@@H]23)ccc1F.
What is the InChIKey of 5-[(2R,14S,16S)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-fluorobenzonitrile?
The InChIKey is ACEOOAWQAGXNSI-YKVAQOJLSA-N. The full InChI is InChI=1S/C23H20FN3O2/c24-15-2-1-10(7-11(15)9-25)21-20-14-8-13(22(28)23(14)29)19(20)18-12-5-6-26-16(12)3-4-17(18)27-21/h1-7,13-14,19-23,26-29H,8H2/t13?,14?,19-,20-,21?,22?,23+/m1/s1.
What are the key properties of 5-[(2R,14S,16S)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-fluorobenzonitrile?
5-[(2R,14S,16S)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-fluorobenzonitrile has a molecular weight of 389.43 g/mol, XLogP of 3.42, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,14S,16S)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 166924117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).