7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one

C29H34FN5O3 — CID 118523411

IUPAC7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one
SMILESCn1c(=O)n([C@H]2CCCOC2)c2c3cc(-c4ccc(OCCCN5CCCCC5)nc4)c(F)cc3ncc21
InChIInChI=1S/C29H34FN5O3/c1-33-26-18-31-25-16-24(30)22(15-23(25)28(26)35(29(33)36)21-7-5-13-37-19-21)20-8-9-27(32-17-20)38-14-6-12-34-10-3-2-4-11-34/h8-9,15-18,21H,2-7,10-14,19H2,1H3/t21-/m0/s1
InChIKeyXATUJGCUKAYZDO-NRFANRHFSA-N
MW519.62 g/mol
LogP4.70
Rot. Bonds7

About 7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one

7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one (PubChem CID 118523411) has the molecular formula C29H34FN5O3 and a molecular weight of 519.62 g/mol. Its IUPAC name is 7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one
PubChem CID118523411
Molecular FormulaC29H34FN5O3
Molecular Weight519.62 g/mol
Exact Mass519.26
IUPAC Name7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one
SMILESCn1c(=O)n([C@H]2CCCOC2)c2c3cc(-c4ccc(OCCCN5CCCCC5)nc4)c(F)cc3ncc21
InChIInChI=1S/C29H34FN5O3/c1-33-26-18-31-25-16-24(30)22(15-23(25)28(26)35(29(33)36)21-7-5-13-37-19-21)20-8-9-27(32-17-20)38-14-6-12-34-10-3-2-4-11-34/h8-9,15-18,21H,2-7,10-14,19H2,1H3/t21-/m0/s1
InChIKeyXATUJGCUKAYZDO-NRFANRHFSA-N
XLogP4.70
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one (CID 118523411) is 7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one is Cn1c(=O)n([C@H]2CCCOC2)c2c3cc(-c4ccc(OCCCN5CCCCC5)nc4)c(F)cc3ncc21.
What is the InChIKey of 7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?
The InChIKey is XATUJGCUKAYZDO-NRFANRHFSA-N. The full InChI is InChI=1S/C29H34FN5O3/c1-33-26-18-31-25-16-24(30)22(15-23(25)28(26)35(29(33)36)21-7-5-13-37-19-21)20-8-9-27(32-17-20)38-14-6-12-34-10-3-2-4-11-34/h8-9,15-18,21H,2-7,10-14,19H2,1H3/t21-/m0/s1.
What are the key properties of 7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?
7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one has a molecular weight of 519.62 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 118523411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).