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

C22H18BrFN4 — CID 162431194

IUPAC5-[(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
SMILESN#Cc1cc([C@@H]2Nc3c(Br)cc4[nH]ncc4c3[C@H]3C4CCC(C4)[C@@H]23)ccc1F
InChIInChI=1S/C22H18BrFN4/c23-15-7-17-14(9-26-28-17)20-18-10-1-2-11(5-10)19(18)21(27-22(15)20)12-3-4-16(24)13(6-12)8-25/h3-4,6-7,9-11,18-19,21,27H,1-2,5H2,(H,26,28)/t10?,11?,18-,19+,21-/m0/s1
InChIKeyKXRBXFFNMYTOAX-OQUGKTIRSA-N
MW437.32 g/mol
LogP5.63
Rot. Bonds1

About 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

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 (PubChem CID 162431194) has the molecular formula C22H18BrFN4 and a molecular weight of 437.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID162431194
Molecular FormulaC22H18BrFN4
Molecular Weight437.32 g/mol
Exact Mass436.07
IUPAC Name5-[(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
SMILESN#Cc1cc([C@@H]2Nc3c(Br)cc4[nH]ncc4c3[C@H]3C4CCC(C4)[C@@H]23)ccc1F
InChIInChI=1S/C22H18BrFN4/c23-15-7-17-14(9-26-28-17)20-18-10-1-2-11(5-10)19(18)21(27-22(15)20)12-3-4-16(24)13(6-12)8-25/h3-4,6-7,9-11,18-19,21,27H,1-2,5H2,(H,26,28)/t10?,11?,18-,19+,21-/m0/s1
InChIKeyKXRBXFFNMYTOAX-OQUGKTIRSA-N
XLogP5.63
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.32
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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)-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
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
6-fluoro-5-[(1R,2S,13R,14R,15R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine
CID 170247378
6-fluoro-5-[(1R,2S,13R,14R,15S)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine
CID 169279482
13-(1H-indazol-5-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279581
(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
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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cc([C@@H]2Nc3c(Br)cc4[nH]ncc4c3[C@H]3C4CCC(C4)[C@@H]23)ccc1F.
What is the InChIKey of 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?
The InChIKey is KXRBXFFNMYTOAX-OQUGKTIRSA-N. The full InChI is InChI=1S/C22H18BrFN4/c23-15-7-17-14(9-26-28-17)20-18-10-1-2-11(5-10)19(18)21(27-22(15)20)12-3-4-16(24)13(6-12)8-25/h3-4,6-7,9-11,18-19,21,27H,1-2,5H2,(H,26,28)/t10?,11?,18-,19+,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 437.32 g/mol, XLogP of 5.63, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162431194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).