(4S)-4-[[[5-(difluoromethoxy)-2-pyridinyl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one

C16H15F2N3O2 — CID 97138261

IUPAC(4S)-4-[[[5-(difluoromethoxy)-2-pyridinyl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1C[C@H](CNc2ccc(OC(F)F)cn2)c2ccccc2N1
InChIInChI=1S/C16H15F2N3O2/c17-16(18)23-11-5-6-14(20-9-11)19-8-10-7-15(22)21-13-4-2-1-3-12(10)13/h1-6,9-10,16H,7-8H2,(H,19,20)(H,21,22)/t10-/m1/s1
InChIKeyQQQZDMXDSDINSP-SNVBAGLBSA-N
MW319.31 g/mol
LogP3.22
Rot. Bonds5

About (4S)-4-[[[5-(difluoromethoxy)-2-pyridinyl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one

(4S)-4-[[[5-(difluoromethoxy)-2-pyridinyl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 97138261) has the molecular formula C16H15F2N3O2 and a molecular weight of 319.31 g/mol. Its IUPAC name is (4S)-4-[[[5-(difluoromethoxy)-2-pyridinyl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name(4S)-4-[[[5-(difluoromethoxy)-2-pyridinyl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID97138261
Molecular FormulaC16H15F2N3O2
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name(4S)-4-[[[5-(difluoromethoxy)-2-pyridinyl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1C[C@H](CNc2ccc(OC(F)F)cn2)c2ccccc2N1
InChIInChI=1S/C16H15F2N3O2/c17-16(18)23-11-5-6-14(20-9-11)19-8-10-7-15(22)21-13-4-2-1-3-12(10)13/h1-6,9-10,16H,7-8H2,(H,19,20)(H,21,22)/t10-/m1/s1
InChIKeyQQQZDMXDSDINSP-SNVBAGLBSA-N
XLogP3.22
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[[5-(difluoromethoxy)-2-pyridinyl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of (4S)-4-[[[5-(difluoromethoxy)-2-pyridinyl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one (CID 97138261) is (4S)-4-[[[5-(difluoromethoxy)-2-pyridinyl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for (4S)-4-[[[5-(difluoromethoxy)-2-pyridinyl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for (4S)-4-[[[5-(difluoromethoxy)-2-pyridinyl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one is O=C1C[C@H](CNc2ccc(OC(F)F)cn2)c2ccccc2N1.
What is the InChIKey of (4S)-4-[[[5-(difluoromethoxy)-2-pyridinyl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is QQQZDMXDSDINSP-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H15F2N3O2/c17-16(18)23-11-5-6-14(20-9-11)19-8-10-7-15(22)21-13-4-2-1-3-12(10)13/h1-6,9-10,16H,7-8H2,(H,19,20)(H,21,22)/t10-/m1/s1.
What are the key properties of (4S)-4-[[[5-(difluoromethoxy)-2-pyridinyl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one?
(4S)-4-[[[5-(difluoromethoxy)-2-pyridinyl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 319.31 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[[5-(difluoromethoxy)-2-pyridinyl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 97138261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).