3-[[(3-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one

C28H29FN2O — CID 142441648

IUPAC3-[[(3-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc(CN(Cc3ccc(C(C)C)cc3)Cc3cccc(F)c3)c(=O)[nH]c2c1
InChIInChI=1S/C28H29FN2O/c1-19(2)23-11-8-21(9-12-23)16-31(17-22-5-4-6-26(29)14-22)18-25-15-24-10-7-20(3)13-27(24)30-28(25)32/h4-15,19H,16-18H2,1-3H3,(H,30,32)
InChIKeyAPUUOAVLYMYMBP-UHFFFAOYSA-N
MW428.55 g/mol
LogP6.30
Rot. Bonds7

About 3-[[(3-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one

3-[[(3-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 142441648) has the molecular formula C28H29FN2O and a molecular weight of 428.55 g/mol. Its IUPAC name is 3-[[(3-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(3-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID142441648
Molecular FormulaC28H29FN2O
Molecular Weight428.55 g/mol
Exact Mass428.23
IUPAC Name3-[[(3-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc(CN(Cc3ccc(C(C)C)cc3)Cc3cccc(F)c3)c(=O)[nH]c2c1
InChIInChI=1S/C28H29FN2O/c1-19(2)23-11-8-21(9-12-23)16-31(17-22-5-4-6-26(29)14-22)18-25-15-24-10-7-20(3)13-27(24)30-28(25)32/h4-15,19H,16-18H2,1-3H3,(H,30,32)
InChIKeyAPUUOAVLYMYMBP-UHFFFAOYSA-N
XLogP6.30
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(3-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one (CID 142441648) is 3-[[(3-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(3-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(3-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one is Cc1ccc2cc(CN(Cc3ccc(C(C)C)cc3)Cc3cccc(F)c3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[[(3-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is APUUOAVLYMYMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O/c1-19(2)23-11-8-21(9-12-23)16-31(17-22-5-4-6-26(29)14-22)18-25-15-24-10-7-20(3)13-27(24)30-28(25)32/h4-15,19H,16-18H2,1-3H3,(H,30,32).
What are the key properties of 3-[[(3-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
3-[[(3-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 428.55 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 142441648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).