N-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-3-fluoro-4-methylbenzamide

C23H22BrFN2O2 — CID 72944308

IUPACN-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CCC(Oc3ccnc4c(Br)cccc34)CC2)cc1F
InChIInChI=1S/C23H22BrFN2O2/c1-14-5-6-15(13-20(14)25)23(28)27-16-7-9-17(10-8-16)29-21-11-12-26-22-18(21)3-2-4-19(22)24/h2-6,11-13,16-17H,7-10H2,1H3,(H,27,28)
InChIKeyTXAJNMWASBAMLU-UHFFFAOYSA-N
MW457.34 g/mol
LogP5.56
Rot. Bonds4

About N-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-3-fluoro-4-methylbenzamide

N-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-3-fluoro-4-methylbenzamide (PubChem CID 72944308) has the molecular formula C23H22BrFN2O2 and a molecular weight of 457.34 g/mol. Its IUPAC name is N-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-3-fluoro-4-methylbenzamide
PubChem CID72944308
Molecular FormulaC23H22BrFN2O2
Molecular Weight457.34 g/mol
Exact Mass456.08
IUPAC NameN-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CCC(Oc3ccnc4c(Br)cccc34)CC2)cc1F
InChIInChI=1S/C23H22BrFN2O2/c1-14-5-6-15(13-20(14)25)23(28)27-16-7-9-17(10-8-16)29-21-11-12-26-22-18(21)3-2-4-19(22)24/h2-6,11-13,16-17H,7-10H2,1H3,(H,27,28)
InChIKeyTXAJNMWASBAMLU-UHFFFAOYSA-N
XLogP5.56
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.34
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-3-fluoro-4-methylbenzamide (CID 72944308) is N-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-3-fluoro-4-methylbenzamide is Cc1ccc(C(=O)NC2CCC(Oc3ccnc4c(Br)cccc34)CC2)cc1F.
What is the InChIKey of N-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-3-fluoro-4-methylbenzamide?
The InChIKey is TXAJNMWASBAMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrFN2O2/c1-14-5-6-15(13-20(14)25)23(28)27-16-7-9-17(10-8-16)29-21-11-12-26-22-18(21)3-2-4-19(22)24/h2-6,11-13,16-17H,7-10H2,1H3,(H,27,28).
What are the key properties of N-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-3-fluoro-4-methylbenzamide?
N-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-3-fluoro-4-methylbenzamide has a molecular weight of 457.34 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 72944308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).