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

C23H20FN3 — CID 162431366

IUPAC5-[(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
SMILESN#Cc1cc([C@@H]2Nc3ccc4[nH]ccc4c3[C@H]3C4CCC(C4)[C@@H]23)ccc1F
InChIInChI=1S/C23H20FN3/c24-17-4-3-14(10-15(17)11-25)23-21-13-2-1-12(9-13)20(21)22-16-7-8-26-18(16)5-6-19(22)27-23/h3-8,10,12-13,20-21,23,26-27H,1-2,9H2/t12?,13?,20-,21+,23-/m0/s1
InChIKeyHNDMJHIYLHMZJC-PPGGPJAGSA-N
MW357.43 g/mol
LogP5.48
Rot. Bonds1

About 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

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 (PubChem CID 162431366) has the molecular formula C23H20FN3 and a molecular weight of 357.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID162431366
Molecular FormulaC23H20FN3
Molecular Weight357.43 g/mol
Exact Mass357.16
IUPAC Name5-[(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
SMILESN#Cc1cc([C@@H]2Nc3ccc4[nH]ccc4c3[C@H]3C4CCC(C4)[C@@H]23)ccc1F
InChIInChI=1S/C23H20FN3/c24-17-4-3-14(10-15(17)11-25)23-21-13-2-1-12(9-13)20(21)22-16-7-8-26-18(16)5-6-19(22)27-23/h3-8,10,12-13,20-21,23,26-27H,1-2,9H2/t12?,13?,20-,21+,23-/m0/s1
InChIKeyHNDMJHIYLHMZJC-PPGGPJAGSA-N
XLogP5.48
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.43
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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
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)-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
2,4-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-[(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
(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
5-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-2,1,3-benzoxadiazole
CID 169279551
13-[4-(trifluoromethyl)phenyl]-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279392
6-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-1,3-benzoxazol-2-amine
CID 169279415
6-[(2S,13R,14R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-1,3-benzothiazole
CID 169279607
3-fluoro-4-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)phenol
CID 169279380
3-fluoro-4-[(2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]phenol
CID 169279591

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cc([C@@H]2Nc3ccc4[nH]ccc4c3[C@H]3C4CCC(C4)[C@@H]23)ccc1F.
What is the InChIKey of 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?
The InChIKey is HNDMJHIYLHMZJC-PPGGPJAGSA-N. The full InChI is InChI=1S/C23H20FN3/c24-17-4-3-14(10-15(17)11-25)23-21-13-2-1-12(9-13)20(21)22-16-7-8-26-18(16)5-6-19(22)27-23/h3-8,10,12-13,20-21,23,26-27H,1-2,9H2/t12?,13?,20-,21+,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 357.43 g/mol, XLogP of 5.48, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162431366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).