1-[4-[[4-(aminomethyl)cyclohexyl]amino]-6-[3,5-dichloro-4-(hydroxymethyl)phenyl]-7-fluoroquinolin-3-yl]ethanone

C25H26Cl2FN3O2 — CID 123409876

IUPAC1-[4-[[4-(aminomethyl)cyclohexyl]amino]-6-[3,5-dichloro-4-(hydroxymethyl)phenyl]-7-fluoroquinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2cc(F)c(-c3cc(Cl)c(CO)c(Cl)c3)cc2c1NC1CCC(CN)CC1
InChIInChI=1S/C25H26Cl2FN3O2/c1-13(33)19-11-30-24-9-23(28)17(15-6-21(26)20(12-32)22(27)7-15)8-18(24)25(19)31-16-4-2-14(10-29)3-5-16/h6-9,11,14,16,32H,2-5,10,12,29H2,1H3,(H,30,31)
InChIKeyKXYPPSYSXKHFAN-UHFFFAOYSA-N
MW490.41 g/mol
LogP5.97
Rot. Bonds6

About 1-[4-[[4-(aminomethyl)cyclohexyl]amino]-6-[3,5-dichloro-4-(hydroxymethyl)phenyl]-7-fluoroquinolin-3-yl]ethanone

1-[4-[[4-(aminomethyl)cyclohexyl]amino]-6-[3,5-dichloro-4-(hydroxymethyl)phenyl]-7-fluoroquinolin-3-yl]ethanone (PubChem CID 123409876) has the molecular formula C25H26Cl2FN3O2 and a molecular weight of 490.41 g/mol. Its IUPAC name is 1-[4-[[4-(aminomethyl)cyclohexyl]amino]-6-[3,5-dichloro-4-(hydroxymethyl)phenyl]-7-fluoroquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(aminomethyl)cyclohexyl]amino]-6-[3,5-dichloro-4-(hydroxymethyl)phenyl]-7-fluoroquinolin-3-yl]ethanone
PubChem CID123409876
Molecular FormulaC25H26Cl2FN3O2
Molecular Weight490.41 g/mol
Exact Mass489.14
IUPAC Name1-[4-[[4-(aminomethyl)cyclohexyl]amino]-6-[3,5-dichloro-4-(hydroxymethyl)phenyl]-7-fluoroquinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2cc(F)c(-c3cc(Cl)c(CO)c(Cl)c3)cc2c1NC1CCC(CN)CC1
InChIInChI=1S/C25H26Cl2FN3O2/c1-13(33)19-11-30-24-9-23(28)17(15-6-21(26)20(12-32)22(27)7-15)8-18(24)25(19)31-16-4-2-14(10-29)3-5-16/h6-9,11,14,16,32H,2-5,10,12,29H2,1H3,(H,30,31)
InChIKeyKXYPPSYSXKHFAN-UHFFFAOYSA-N
XLogP5.97
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.41
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[4-(aminomethyl)cyclohexyl]amino]-6-[3,5-dichloro-4-(hydroxymethyl)phenyl]-7-fluoroquinolin-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(aminomethyl)cyclohexyl]amino]-6-[3,5-dichloro-4-(hydroxymethyl)phenyl]-7-fluoroquinolin-3-yl]ethanone?
The IUPAC name of 1-[4-[[4-(aminomethyl)cyclohexyl]amino]-6-[3,5-dichloro-4-(hydroxymethyl)phenyl]-7-fluoroquinolin-3-yl]ethanone (CID 123409876) is 1-[4-[[4-(aminomethyl)cyclohexyl]amino]-6-[3,5-dichloro-4-(hydroxymethyl)phenyl]-7-fluoroquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-(aminomethyl)cyclohexyl]amino]-6-[3,5-dichloro-4-(hydroxymethyl)phenyl]-7-fluoroquinolin-3-yl]ethanone?
The canonical SMILES for 1-[4-[[4-(aminomethyl)cyclohexyl]amino]-6-[3,5-dichloro-4-(hydroxymethyl)phenyl]-7-fluoroquinolin-3-yl]ethanone is CC(=O)c1cnc2cc(F)c(-c3cc(Cl)c(CO)c(Cl)c3)cc2c1NC1CCC(CN)CC1.
What is the InChIKey of 1-[4-[[4-(aminomethyl)cyclohexyl]amino]-6-[3,5-dichloro-4-(hydroxymethyl)phenyl]-7-fluoroquinolin-3-yl]ethanone?
The InChIKey is KXYPPSYSXKHFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2FN3O2/c1-13(33)19-11-30-24-9-23(28)17(15-6-21(26)20(12-32)22(27)7-15)8-18(24)25(19)31-16-4-2-14(10-29)3-5-16/h6-9,11,14,16,32H,2-5,10,12,29H2,1H3,(H,30,31).
What are the key properties of 1-[4-[[4-(aminomethyl)cyclohexyl]amino]-6-[3,5-dichloro-4-(hydroxymethyl)phenyl]-7-fluoroquinolin-3-yl]ethanone?
1-[4-[[4-(aminomethyl)cyclohexyl]amino]-6-[3,5-dichloro-4-(hydroxymethyl)phenyl]-7-fluoroquinolin-3-yl]ethanone has a molecular weight of 490.41 g/mol, XLogP of 5.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(aminomethyl)cyclohexyl]amino]-6-[3,5-dichloro-4-(hydroxymethyl)phenyl]-7-fluoroquinolin-3-yl]ethanone is sourced from PubChem (CID 123409876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).