6-bromo-8-(oxan-3-ylmethoxy)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[4-(oxan-3-ylmethoxy)-6-oxo-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one

C39H46BrNO7 — CID 158682903

IUPAC6-bromo-8-(oxan-3-ylmethoxy)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[4-(oxan-3-ylmethoxy)-6-oxo-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one
SMILESCc1cc(-c2cc3c(c(OCC4CCCOC4)c2)CC(=O)CC3)cn(C)c1=O.O=C1CCc2cc(Br)cc(OCC3CCCOC3)c2C1
InChIInChI=1S/C23H27NO4.C16H19BrO3/c1-15-8-19(12-24(2)23(15)26)18-9-17-5-6-20(25)11-21(17)22(10-18)28-14-16-4-3-7-27-13-16;17-13-6-12-3-4-14(18)8-15(12)16(7-13)20-10-11-2-1-5-19-9-11/h8-10,12,16H,3-7,11,13-14H2,1-2H3;6-7,11H,1-5,8-10H2
InChIKeyIFJCZHQKSPAREG-UHFFFAOYSA-N
MW720.70 g/mol
LogP6.54
Rot. Bonds7

About 6-bromo-8-(oxan-3-ylmethoxy)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[4-(oxan-3-ylmethoxy)-6-oxo-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one

6-bromo-8-(oxan-3-ylmethoxy)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[4-(oxan-3-ylmethoxy)-6-oxo-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one (PubChem CID 158682903) has the molecular formula C39H46BrNO7 and a molecular weight of 720.70 g/mol. Its IUPAC name is 6-bromo-8-(oxan-3-ylmethoxy)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[4-(oxan-3-ylmethoxy)-6-oxo-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one.

Molecular Properties

Compound Name6-bromo-8-(oxan-3-ylmethoxy)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[4-(oxan-3-ylmethoxy)-6-oxo-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one
PubChem CID158682903
Molecular FormulaC39H46BrNO7
Molecular Weight720.70 g/mol
Exact Mass719.25
IUPAC Name6-bromo-8-(oxan-3-ylmethoxy)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[4-(oxan-3-ylmethoxy)-6-oxo-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one
SMILESCc1cc(-c2cc3c(c(OCC4CCCOC4)c2)CC(=O)CC3)cn(C)c1=O.O=C1CCc2cc(Br)cc(OCC3CCCOC3)c2C1
InChIInChI=1S/C23H27NO4.C16H19BrO3/c1-15-8-19(12-24(2)23(15)26)18-9-17-5-6-20(25)11-21(17)22(10-18)28-14-16-4-3-7-27-13-16;17-13-6-12-3-4-14(18)8-15(12)16(7-13)20-10-11-2-1-5-19-9-11/h8-10,12,16H,3-7,11,13-14H2,1-2H3;6-7,11H,1-5,8-10H2
InChIKeyIFJCZHQKSPAREG-UHFFFAOYSA-N
XLogP6.54
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.70
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-bromo-8-(oxan-3-ylmethoxy)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[4-(oxan-3-ylmethoxy)-6-oxo-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

6-bromo-8-(1,3-oxazol-2-ylmethoxy)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[4-(1,3-oxazol-2-ylmethoxy)-6-oxo-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one
CID 159929180
5-[4-(cyclopentyloxymethyl)-6-oxo-7,8-dihydro-5H-naphthalen-2-yl]-1,3-dimethylpyridin-2-one
CID 158074275
6-bromo-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;6-bromo-8-(oxan-3-ylmethoxy)-3,4-dihydro-1H-quinolin-2-one
CID 158343674
5-(4-benzyl-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-1,3-dimethylpyridin-2-one
CID 149362896
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
5-[1-(cyclobutyloxymethyl)-7-oxo-6,8-dihydro-5H-naphthalen-2-yl]-1,3-dimethylpyridin-2-one
CID 152809643
1-benzyl-6-bromo-8-methyl-3,4-dihydroquinolin-2-one;1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-methyl-3,4-dihydroquinolin-2-one
CID 157090170
1,3-dimethyl-5-[6-methylidene-4-[(1S)-1-pyridin-2-ylethoxy]-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one
CID 158612443
4-methyl-3-(oxolan-3-ylmethoxy)benzoic acid
CID 61379995
7-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-(oxan-4-ylmethyl)-3,4-dihydro-1H-quinolin-2-one
CID 147626110
5-[2-(cyclopropylmethoxy)-5-ethylsulfinylphenyl]-1,3-dimethylpyridin-2-one;hydrate
CID 144832809
5-[5-amino-2-(cyclopropylmethoxy)-4-methylphenyl]-1-methylpyridin-2-one
CID 90027888

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-(oxan-3-ylmethoxy)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[4-(oxan-3-ylmethoxy)-6-oxo-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one?
The IUPAC name of 6-bromo-8-(oxan-3-ylmethoxy)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[4-(oxan-3-ylmethoxy)-6-oxo-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one (CID 158682903) is 6-bromo-8-(oxan-3-ylmethoxy)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[4-(oxan-3-ylmethoxy)-6-oxo-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one.
What is the SMILES notation for 6-bromo-8-(oxan-3-ylmethoxy)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[4-(oxan-3-ylmethoxy)-6-oxo-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one?
The canonical SMILES for 6-bromo-8-(oxan-3-ylmethoxy)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[4-(oxan-3-ylmethoxy)-6-oxo-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one is Cc1cc(-c2cc3c(c(OCC4CCCOC4)c2)CC(=O)CC3)cn(C)c1=O.O=C1CCc2cc(Br)cc(OCC3CCCOC3)c2C1.
What is the InChIKey of 6-bromo-8-(oxan-3-ylmethoxy)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[4-(oxan-3-ylmethoxy)-6-oxo-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one?
The InChIKey is IFJCZHQKSPAREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4.C16H19BrO3/c1-15-8-19(12-24(2)23(15)26)18-9-17-5-6-20(25)11-21(17)22(10-18)28-14-16-4-3-7-27-13-16;17-13-6-12-3-4-14(18)8-15(12)16(7-13)20-10-11-2-1-5-19-9-11/h8-10,12,16H,3-7,11,13-14H2,1-2H3;6-7,11H,1-5,8-10H2.
What are the key properties of 6-bromo-8-(oxan-3-ylmethoxy)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[4-(oxan-3-ylmethoxy)-6-oxo-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one?
6-bromo-8-(oxan-3-ylmethoxy)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[4-(oxan-3-ylmethoxy)-6-oxo-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one has a molecular weight of 720.70 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-(oxan-3-ylmethoxy)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[4-(oxan-3-ylmethoxy)-6-oxo-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one is sourced from PubChem (CID 158682903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).