5-[[4-(aminomethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]-3,4-dihydro-2H-quinolin-2-ol

C22H21F2N3O2 — CID 175349989

IUPAC5-[[4-(aminomethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]-3,4-dihydro-2H-quinolin-2-ol
SMILESNCc1ccnc(Oc2cccc3c2CCC(O)N3Cc2ccc(F)cc2F)c1
InChIInChI=1S/C22H21F2N3O2/c23-16-5-4-15(18(24)11-16)13-27-19-2-1-3-20(17(19)6-7-22(27)28)29-21-10-14(12-25)8-9-26-21/h1-5,8-11,22,28H,6-7,12-13,25H2
InChIKeyXCSSMMKGHFUCQY-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.88
Rot. Bonds5

About 5-[[4-(aminomethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]-3,4-dihydro-2H-quinolin-2-ol

5-[[4-(aminomethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]-3,4-dihydro-2H-quinolin-2-ol (PubChem CID 175349989) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is 5-[[4-(aminomethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]-3,4-dihydro-2H-quinolin-2-ol.

Molecular Properties

Compound Name5-[[4-(aminomethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]-3,4-dihydro-2H-quinolin-2-ol
PubChem CID175349989
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name5-[[4-(aminomethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]-3,4-dihydro-2H-quinolin-2-ol
SMILESNCc1ccnc(Oc2cccc3c2CCC(O)N3Cc2ccc(F)cc2F)c1
InChIInChI=1S/C22H21F2N3O2/c23-16-5-4-15(18(24)11-16)13-27-19-2-1-3-20(17(19)6-7-22(27)28)29-21-10-14(12-25)8-9-26-21/h1-5,8-11,22,28H,6-7,12-13,25H2
InChIKeyXCSSMMKGHFUCQY-UHFFFAOYSA-N
XLogP3.88
TPSA71.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(aminomethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]-3,4-dihydro-2H-quinolin-2-ol?
The IUPAC name of 5-[[4-(aminomethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]-3,4-dihydro-2H-quinolin-2-ol (CID 175349989) is 5-[[4-(aminomethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]-3,4-dihydro-2H-quinolin-2-ol.
What is the SMILES notation for 5-[[4-(aminomethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]-3,4-dihydro-2H-quinolin-2-ol?
The canonical SMILES for 5-[[4-(aminomethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]-3,4-dihydro-2H-quinolin-2-ol is NCc1ccnc(Oc2cccc3c2CCC(O)N3Cc2ccc(F)cc2F)c1.
What is the InChIKey of 5-[[4-(aminomethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]-3,4-dihydro-2H-quinolin-2-ol?
The InChIKey is XCSSMMKGHFUCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c23-16-5-4-15(18(24)11-16)13-27-19-2-1-3-20(17(19)6-7-22(27)28)29-21-10-14(12-25)8-9-26-21/h1-5,8-11,22,28H,6-7,12-13,25H2.
What are the key properties of 5-[[4-(aminomethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]-3,4-dihydro-2H-quinolin-2-ol?
5-[[4-(aminomethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]-3,4-dihydro-2H-quinolin-2-ol has a molecular weight of 397.43 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(aminomethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]-3,4-dihydro-2H-quinolin-2-ol is sourced from PubChem (CID 175349989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).