6-bromo-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one

C39H36BrN3O5 — CID 161223377

IUPAC6-bromo-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one
SMILESCc1cc(-c2cc3c(c(OCc4ccccc4)c2)NC(=O)CC3)cn(C)c1=O.O=C1CCc2cc(Br)cc(OCc3ccccc3)c2N1
InChIInChI=1S/C23H22N2O3.C16H14BrNO2/c1-15-10-19(13-25(2)23(15)27)18-11-17-8-9-21(26)24-22(17)20(12-18)28-14-16-6-4-3-5-7-16;17-13-8-12-6-7-15(19)18-16(12)14(9-13)20-10-11-4-2-1-3-5-11/h3-7,10-13H,8-9,14H2,1-2H3,(H,24,26);1-5,8-9H,6-7,10H2,(H,18,19)
InChIKeyUXUQOONGWSXVST-UHFFFAOYSA-N
MW706.64 g/mol
LogP7.74
Rot. Bonds7

About 6-bromo-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one

6-bromo-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one (PubChem CID 161223377) has the molecular formula C39H36BrN3O5 and a molecular weight of 706.64 g/mol. Its IUPAC name is 6-bromo-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-bromo-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one
PubChem CID161223377
Molecular FormulaC39H36BrN3O5
Molecular Weight706.64 g/mol
Exact Mass705.18
IUPAC Name6-bromo-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one
SMILESCc1cc(-c2cc3c(c(OCc4ccccc4)c2)NC(=O)CC3)cn(C)c1=O.O=C1CCc2cc(Br)cc(OCc3ccccc3)c2N1
InChIInChI=1S/C23H22N2O3.C16H14BrNO2/c1-15-10-19(13-25(2)23(15)27)18-11-17-8-9-21(26)24-22(17)20(12-18)28-14-16-6-4-3-5-7-16;17-13-8-12-6-7-15(19)18-16(12)14(9-13)20-10-11-4-2-1-3-5-11/h3-7,10-13H,8-9,14H2,1-2H3,(H,24,26);1-5,8-9H,6-7,10H2,(H,18,19)
InChIKeyUXUQOONGWSXVST-UHFFFAOYSA-N
XLogP7.74
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.64
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-bromo-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-bromo-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one (CID 161223377) is 6-bromo-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-bromo-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-bromo-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one is Cc1cc(-c2cc3c(c(OCc4ccccc4)c2)NC(=O)CC3)cn(C)c1=O.O=C1CCc2cc(Br)cc(OCc3ccccc3)c2N1.
What is the InChIKey of 6-bromo-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is UXUQOONGWSXVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3.C16H14BrNO2/c1-15-10-19(13-25(2)23(15)27)18-11-17-8-9-21(26)24-22(17)20(12-18)28-14-16-6-4-3-5-7-16;17-13-8-12-6-7-15(19)18-16(12)14(9-13)20-10-11-4-2-1-3-5-11/h3-7,10-13H,8-9,14H2,1-2H3,(H,24,26);1-5,8-9H,6-7,10H2,(H,18,19).
What are the key properties of 6-bromo-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one?
6-bromo-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 706.64 g/mol, XLogP of 7.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 161223377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).