[4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-methylphenyl)-7-fluoroquinolin-3-yl]-cyclopropylmethanone

C27H22ClF2N3O — CID 118671277

IUPAC[4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-methylphenyl)-7-fluoroquinolin-3-yl]-cyclopropylmethanone
SMILESCc1c(F)cc(-c2cc3c(Nc4ccc(CN)cc4)c(C(=O)C4CC4)cnc3cc2F)cc1Cl
InChIInChI=1S/C27H22ClF2N3O/c1-14-22(28)8-17(9-23(14)29)19-10-20-25(11-24(19)30)32-13-21(27(34)16-4-5-16)26(20)33-18-6-2-15(12-31)3-7-18/h2-3,6-11,13,16H,4-5,12,31H2,1H3,(H,32,33)
InChIKeyOOIQFBZGFGLSER-UHFFFAOYSA-N
MW477.94 g/mol
LogP6.94
Rot. Bonds6

About [4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-methylphenyl)-7-fluoroquinolin-3-yl]-cyclopropylmethanone

[4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-methylphenyl)-7-fluoroquinolin-3-yl]-cyclopropylmethanone (PubChem CID 118671277) has the molecular formula C27H22ClF2N3O and a molecular weight of 477.94 g/mol. Its IUPAC name is [4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-methylphenyl)-7-fluoroquinolin-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-methylphenyl)-7-fluoroquinolin-3-yl]-cyclopropylmethanone
PubChem CID118671277
Molecular FormulaC27H22ClF2N3O
Molecular Weight477.94 g/mol
Exact Mass477.14
IUPAC Name[4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-methylphenyl)-7-fluoroquinolin-3-yl]-cyclopropylmethanone
SMILESCc1c(F)cc(-c2cc3c(Nc4ccc(CN)cc4)c(C(=O)C4CC4)cnc3cc2F)cc1Cl
InChIInChI=1S/C27H22ClF2N3O/c1-14-22(28)8-17(9-23(14)29)19-10-20-25(11-24(19)30)32-13-21(27(34)16-4-5-16)26(20)33-18-6-2-15(12-31)3-7-18/h2-3,6-11,13,16H,4-5,12,31H2,1H3,(H,32,33)
InChIKeyOOIQFBZGFGLSER-UHFFFAOYSA-N
XLogP6.94
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.94
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-methylphenyl)-7-fluoroquinolin-3-yl]-cyclopropylmethanone?
The IUPAC name of [4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-methylphenyl)-7-fluoroquinolin-3-yl]-cyclopropylmethanone (CID 118671277) is [4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-methylphenyl)-7-fluoroquinolin-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-methylphenyl)-7-fluoroquinolin-3-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-methylphenyl)-7-fluoroquinolin-3-yl]-cyclopropylmethanone is Cc1c(F)cc(-c2cc3c(Nc4ccc(CN)cc4)c(C(=O)C4CC4)cnc3cc2F)cc1Cl.
What is the InChIKey of [4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-methylphenyl)-7-fluoroquinolin-3-yl]-cyclopropylmethanone?
The InChIKey is OOIQFBZGFGLSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF2N3O/c1-14-22(28)8-17(9-23(14)29)19-10-20-25(11-24(19)30)32-13-21(27(34)16-4-5-16)26(20)33-18-6-2-15(12-31)3-7-18/h2-3,6-11,13,16H,4-5,12,31H2,1H3,(H,32,33).
What are the key properties of [4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-methylphenyl)-7-fluoroquinolin-3-yl]-cyclopropylmethanone?
[4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-methylphenyl)-7-fluoroquinolin-3-yl]-cyclopropylmethanone has a molecular weight of 477.94 g/mol, XLogP of 6.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-methylphenyl)-7-fluoroquinolin-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 118671277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).