7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-(1-prop-2-enoylpiperidin-4-yl)-3H-imidazo[4,5-c]quinolin-2-one

C24H26BrClFN5O3 — CID 159949478

IUPAC7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-(1-prop-2-enoylpiperidin-4-yl)-3H-imidazo[4,5-c]quinolin-2-one
SMILESC=CC(=O)N1CCC(n2c(=O)[nH]c3c(OC[C@@H]4CCCN4C)nc4c(F)c(Br)c(Cl)cc4c32)CC1
InChIInChI=1S/C24H26BrClFN5O3/c1-3-17(33)31-9-6-13(7-10-31)32-22-15-11-16(26)18(25)19(27)20(15)28-23(21(22)29-24(32)34)35-12-14-5-4-8-30(14)2/h3,11,13-14H,1,4-10,12H2,2H3,(H,29,34)/t14-/m0/s1
InChIKeyOBXOMFRYJGLLRU-AWEZNQCLSA-N
MW566.86 g/mol
LogP4.26
Rot. Bonds5

About 7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-(1-prop-2-enoylpiperidin-4-yl)-3H-imidazo[4,5-c]quinolin-2-one

7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-(1-prop-2-enoylpiperidin-4-yl)-3H-imidazo[4,5-c]quinolin-2-one (PubChem CID 159949478) has the molecular formula C24H26BrClFN5O3 and a molecular weight of 566.86 g/mol. Its IUPAC name is 7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-(1-prop-2-enoylpiperidin-4-yl)-3H-imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-(1-prop-2-enoylpiperidin-4-yl)-3H-imidazo[4,5-c]quinolin-2-one
PubChem CID159949478
Molecular FormulaC24H26BrClFN5O3
Molecular Weight566.86 g/mol
Exact Mass565.09
IUPAC Name7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-(1-prop-2-enoylpiperidin-4-yl)-3H-imidazo[4,5-c]quinolin-2-one
SMILESC=CC(=O)N1CCC(n2c(=O)[nH]c3c(OC[C@@H]4CCCN4C)nc4c(F)c(Br)c(Cl)cc4c32)CC1
InChIInChI=1S/C24H26BrClFN5O3/c1-3-17(33)31-9-6-13(7-10-31)32-22-15-11-16(26)18(25)19(27)20(15)28-23(21(22)29-24(32)34)35-12-14-5-4-8-30(14)2/h3,11,13-14H,1,4-10,12H2,2H3,(H,29,34)/t14-/m0/s1
InChIKeyOBXOMFRYJGLLRU-AWEZNQCLSA-N
XLogP4.26
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.86
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-(1-prop-2-enoylpiperidin-4-yl)-3H-imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-(1-prop-2-enoylpiperidin-4-yl)-3H-imidazo[4,5-c]quinolin-2-one (CID 159949478) is 7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-(1-prop-2-enoylpiperidin-4-yl)-3H-imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-(1-prop-2-enoylpiperidin-4-yl)-3H-imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-(1-prop-2-enoylpiperidin-4-yl)-3H-imidazo[4,5-c]quinolin-2-one is C=CC(=O)N1CCC(n2c(=O)[nH]c3c(OC[C@@H]4CCCN4C)nc4c(F)c(Br)c(Cl)cc4c32)CC1.
What is the InChIKey of 7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-(1-prop-2-enoylpiperidin-4-yl)-3H-imidazo[4,5-c]quinolin-2-one?
The InChIKey is OBXOMFRYJGLLRU-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H26BrClFN5O3/c1-3-17(33)31-9-6-13(7-10-31)32-22-15-11-16(26)18(25)19(27)20(15)28-23(21(22)29-24(32)34)35-12-14-5-4-8-30(14)2/h3,11,13-14H,1,4-10,12H2,2H3,(H,29,34)/t14-/m0/s1.
What are the key properties of 7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-(1-prop-2-enoylpiperidin-4-yl)-3H-imidazo[4,5-c]quinolin-2-one?
7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-(1-prop-2-enoylpiperidin-4-yl)-3H-imidazo[4,5-c]quinolin-2-one has a molecular weight of 566.86 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-(1-prop-2-enoylpiperidin-4-yl)-3H-imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 159949478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).