14-bromo-6-fluoro-12,18,18-trimethyl-10-pyridin-2-yl-1,9,16-triazapentacyclo[11.6.1.02,11.03,8.017,20]icosa-2(11),3(8),4,6,9,13(20),14,16-octaene

C25H20BrFN4 — CID 90724306

IUPAC14-bromo-6-fluoro-12,18,18-trimethyl-10-pyridin-2-yl-1,9,16-triazapentacyclo[11.6.1.02,11.03,8.017,20]icosa-2(11),3(8),4,6,9,13(20),14,16-octaene
SMILESCC1c2c(Br)cnc3c2N(CC3(C)C)c2c1c(-c1ccccn1)nc1cc(F)ccc21
InChIInChI=1S/C25H20BrFN4/c1-13-19-16(26)11-29-24-23(19)31(12-25(24,2)3)22-15-8-7-14(27)10-18(15)30-21(20(13)22)17-6-4-5-9-28-17/h4-11,13H,12H2,1-3H3
InChIKeyOJQSJOULLOOODN-UHFFFAOYSA-N
MW475.37 g/mol
LogP6.49
Rot. Bonds1

About 14-bromo-6-fluoro-12,18,18-trimethyl-10-pyridin-2-yl-1,9,16-triazapentacyclo[11.6.1.02,11.03,8.017,20]icosa-2(11),3(8),4,6,9,13(20),14,16-octaene

14-bromo-6-fluoro-12,18,18-trimethyl-10-pyridin-2-yl-1,9,16-triazapentacyclo[11.6.1.02,11.03,8.017,20]icosa-2(11),3(8),4,6,9,13(20),14,16-octaene (PubChem CID 90724306) has the molecular formula C25H20BrFN4 and a molecular weight of 475.37 g/mol. Its IUPAC name is 14-bromo-6-fluoro-12,18,18-trimethyl-10-pyridin-2-yl-1,9,16-triazapentacyclo[11.6.1.02,11.03,8.017,20]icosa-2(11),3(8),4,6,9,13(20),14,16-octaene.

Molecular Properties

Compound Name14-bromo-6-fluoro-12,18,18-trimethyl-10-pyridin-2-yl-1,9,16-triazapentacyclo[11.6.1.02,11.03,8.017,20]icosa-2(11),3(8),4,6,9,13(20),14,16-octaene
PubChem CID90724306
Molecular FormulaC25H20BrFN4
Molecular Weight475.37 g/mol
Exact Mass474.09
IUPAC Name14-bromo-6-fluoro-12,18,18-trimethyl-10-pyridin-2-yl-1,9,16-triazapentacyclo[11.6.1.02,11.03,8.017,20]icosa-2(11),3(8),4,6,9,13(20),14,16-octaene
SMILESCC1c2c(Br)cnc3c2N(CC3(C)C)c2c1c(-c1ccccn1)nc1cc(F)ccc21
InChIInChI=1S/C25H20BrFN4/c1-13-19-16(26)11-29-24-23(19)31(12-25(24,2)3)22-15-8-7-14(27)10-18(15)30-21(20(13)22)17-6-4-5-9-28-17/h4-11,13H,12H2,1-3H3
InChIKeyOJQSJOULLOOODN-UHFFFAOYSA-N
XLogP6.49
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.37
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 14-bromo-6-fluoro-12,18,18-trimethyl-10-pyridin-2-yl-1,9,16-triazapentacyclo[11.6.1.02,11.03,8.017,20]icosa-2(11),3(8),4,6,9,13(20),14,16-octaene with MolForge

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Related Compounds

4-(1-(7-Fluoro-3-methyl-2-(2-pyridinyl)-4-quinolinyl)-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-6-yl)-2-pyrimidinamine
CID 50939080
4-(3,3-Dimethyl-6-(4-morpholinyl)-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-3-methyl-2-(2-pyridinyl)quinoline
CID 50939338
4-(3,3-Dimethyl-6-(4-pyridinyl)-2,3-dihydro-1H-indol-1-yl)-7-fluoro-3-methyl-2-(2-pyridinyl)quinoline
CID 50940108
3-(4-Fluorophenyl)-1-(2-piperidin-1-ylethyl)-2-pyridin-4-ylpyrrolo[3,2-b]pyridine
CID 10862277
4-(3,3-dimethyl-6-morpholino-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-2-(pyridin-2-yl)quinoline-3-carbonitrile
CID 50938604
4-(3,3-dimethyl-6-(4-morpholinyl)-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-1-yl)-5-fluoro-3,8-dimethyl-2-(2-pyridin-yl)quinoline
CID 50938605
4-(3,3-dimethyl-6-(4-morpholinyl)-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-1-yl)-5-fluoro-3-methyl-2-(2-pyridinyl)quinoline
CID 50938718
1-(7-Fluoro-3-methyl-2-(2-pyridinyl)-4-quinolinyl)-N-(2-methoxyethyl)-N,3,3-trimethyl-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-6-amine
CID 50938951
4-(3,3-Dimethyl-6-(4-morpholinyl)-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinoline
CID 50938952
4-(3,3-Dimethyl-6-(4-morpholinyl)-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-3-(1-methylethyl)-2-(2-pyridinyl)quinoline
CID 50939079
4-(3,3-dimethyl-6-(4-morpholinyl)-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-1-yl)-2-(5-fluoro-3-pyridinyl)-3-methyl-1,7-naphthyridine
CID 50939213
1-(7-fluoro-3-methyl-2-(2-pyridinyl)-4-quinolinyl)-3,3-dimethyl-6-(4-morpholinyl)-2,3-dihydro-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile
CID 50939470

Frequently Asked Questions

What is the IUPAC name of 14-bromo-6-fluoro-12,18,18-trimethyl-10-pyridin-2-yl-1,9,16-triazapentacyclo[11.6.1.02,11.03,8.017,20]icosa-2(11),3(8),4,6,9,13(20),14,16-octaene?
The IUPAC name of 14-bromo-6-fluoro-12,18,18-trimethyl-10-pyridin-2-yl-1,9,16-triazapentacyclo[11.6.1.02,11.03,8.017,20]icosa-2(11),3(8),4,6,9,13(20),14,16-octaene (CID 90724306) is 14-bromo-6-fluoro-12,18,18-trimethyl-10-pyridin-2-yl-1,9,16-triazapentacyclo[11.6.1.02,11.03,8.017,20]icosa-2(11),3(8),4,6,9,13(20),14,16-octaene.
What is the SMILES notation for 14-bromo-6-fluoro-12,18,18-trimethyl-10-pyridin-2-yl-1,9,16-triazapentacyclo[11.6.1.02,11.03,8.017,20]icosa-2(11),3(8),4,6,9,13(20),14,16-octaene?
The canonical SMILES for 14-bromo-6-fluoro-12,18,18-trimethyl-10-pyridin-2-yl-1,9,16-triazapentacyclo[11.6.1.02,11.03,8.017,20]icosa-2(11),3(8),4,6,9,13(20),14,16-octaene is CC1c2c(Br)cnc3c2N(CC3(C)C)c2c1c(-c1ccccn1)nc1cc(F)ccc21.
What is the InChIKey of 14-bromo-6-fluoro-12,18,18-trimethyl-10-pyridin-2-yl-1,9,16-triazapentacyclo[11.6.1.02,11.03,8.017,20]icosa-2(11),3(8),4,6,9,13(20),14,16-octaene?
The InChIKey is OJQSJOULLOOODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrFN4/c1-13-19-16(26)11-29-24-23(19)31(12-25(24,2)3)22-15-8-7-14(27)10-18(15)30-21(20(13)22)17-6-4-5-9-28-17/h4-11,13H,12H2,1-3H3.
What are the key properties of 14-bromo-6-fluoro-12,18,18-trimethyl-10-pyridin-2-yl-1,9,16-triazapentacyclo[11.6.1.02,11.03,8.017,20]icosa-2(11),3(8),4,6,9,13(20),14,16-octaene?
14-bromo-6-fluoro-12,18,18-trimethyl-10-pyridin-2-yl-1,9,16-triazapentacyclo[11.6.1.02,11.03,8.017,20]icosa-2(11),3(8),4,6,9,13(20),14,16-octaene has a molecular weight of 475.37 g/mol, XLogP of 6.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-bromo-6-fluoro-12,18,18-trimethyl-10-pyridin-2-yl-1,9,16-triazapentacyclo[11.6.1.02,11.03,8.017,20]icosa-2(11),3(8),4,6,9,13(20),14,16-octaene is sourced from PubChem (CID 90724306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).