1-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine

C23H27BrFN5O2 — CID 137434273

IUPAC1-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine
SMILESCc1noc(-c2c(N3CCC(N[C@H]4CCCOC4)CC3)nc3c(F)cc(Br)cc3c2C)n1
InChIInChI=1S/C23H27BrFN5O2/c1-13-18-10-15(24)11-19(25)21(18)28-22(20(13)23-26-14(2)29-32-23)30-7-5-16(6-8-30)27-17-4-3-9-31-12-17/h10-11,16-17,27H,3-9,12H2,1-2H3/t17-/m0/s1
InChIKeyKJOVCFZPRXHPKG-KRWDZBQOSA-N
MW504.40 g/mol
LogP4.54
Rot. Bonds4

About 1-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine

1-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine (PubChem CID 137434273) has the molecular formula C23H27BrFN5O2 and a molecular weight of 504.40 g/mol. Its IUPAC name is 1-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine
PubChem CID137434273
Molecular FormulaC23H27BrFN5O2
Molecular Weight504.40 g/mol
Exact Mass503.13
IUPAC Name1-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine
SMILESCc1noc(-c2c(N3CCC(N[C@H]4CCCOC4)CC3)nc3c(F)cc(Br)cc3c2C)n1
InChIInChI=1S/C23H27BrFN5O2/c1-13-18-10-15(24)11-19(25)21(18)28-22(20(13)23-26-14(2)29-32-23)30-7-5-16(6-8-30)27-17-4-3-9-31-12-17/h10-11,16-17,27H,3-9,12H2,1-2H3/t17-/m0/s1
InChIKeyKJOVCFZPRXHPKG-KRWDZBQOSA-N
XLogP4.54
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.40
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine?
The IUPAC name of 1-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine (CID 137434273) is 1-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine.
What is the SMILES notation for 1-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine?
The canonical SMILES for 1-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine is Cc1noc(-c2c(N3CCC(N[C@H]4CCCOC4)CC3)nc3c(F)cc(Br)cc3c2C)n1.
What is the InChIKey of 1-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine?
The InChIKey is KJOVCFZPRXHPKG-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27BrFN5O2/c1-13-18-10-15(24)11-19(25)21(18)28-22(20(13)23-26-14(2)29-32-23)30-7-5-16(6-8-30)27-17-4-3-9-31-12-17/h10-11,16-17,27H,3-9,12H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine?
1-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine has a molecular weight of 504.40 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine is sourced from PubChem (CID 137434273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).