[4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone

C26H21ClFN3O2 — CID 66715244

IUPAC[4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone
SMILESNCc1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)cc1
InChIInChI=1S/C26H21ClFN3O2/c27-21-10-17(11-22(28)26(21)33)16-5-8-23-19(9-16)24(20(13-30-23)25(32)15-3-4-15)31-18-6-1-14(12-29)2-7-18/h1-2,5-11,13,15,33H,3-4,12,29H2,(H,30,31)
InChIKeyFDTYYKPNRKBKJT-UHFFFAOYSA-N
MW461.92 g/mol
LogP6.19
Rot. Bonds6

About [4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone

[4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone (PubChem CID 66715244) has the molecular formula C26H21ClFN3O2 and a molecular weight of 461.92 g/mol. Its IUPAC name is [4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone
PubChem CID66715244
Molecular FormulaC26H21ClFN3O2
Molecular Weight461.92 g/mol
Exact Mass461.13
IUPAC Name[4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone
SMILESNCc1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)cc1
InChIInChI=1S/C26H21ClFN3O2/c27-21-10-17(11-22(28)26(21)33)16-5-8-23-19(9-16)24(20(13-30-23)25(32)15-3-4-15)31-18-6-1-14(12-29)2-7-18/h1-2,5-11,13,15,33H,3-4,12,29H2,(H,30,31)
InChIKeyFDTYYKPNRKBKJT-UHFFFAOYSA-N
XLogP6.19
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.92
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone?
The IUPAC name of [4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone (CID 66715244) is [4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone is NCc1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)cc1.
What is the InChIKey of [4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone?
The InChIKey is FDTYYKPNRKBKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O2/c27-21-10-17(11-22(28)26(21)33)16-5-8-23-19(9-16)24(20(13-30-23)25(32)15-3-4-15)31-18-6-1-14(12-29)2-7-18/h1-2,5-11,13,15,33H,3-4,12,29H2,(H,30,31).
What are the key properties of [4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone?
[4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone has a molecular weight of 461.92 g/mol, XLogP of 6.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 66715244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).