(6aR,8S)-1-(2,2-dimethylpropoxy)-3-methyl-8-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one

C27H32N2O5 — CID 169246134

IUPAC(6aR,8S)-1-(2,2-dimethylpropoxy)-3-methyl-8-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
SMILESCc1cc2c(c(OCC(C)(C)C)c1)C(=O)N1C[C@@H](Oc3ccc4c(c3)NC(=O)CC4)C[C@@H]1CO2
InChIInChI=1S/C27H32N2O5/c1-16-9-22-25(23(10-16)33-15-27(2,3)4)26(31)29-13-20(11-18(29)14-32-22)34-19-7-5-17-6-8-24(30)28-21(17)12-19/h5,7,9-10,12,18,20H,6,8,11,13-15H2,1-4H3,(H,28,30)/t18-,20+/m1/s1
InChIKeyZANQFEYKCURKSM-QUCCMNQESA-N
MW464.56 g/mol
LogP4.36
Rot. Bonds4

About (6aR,8S)-1-(2,2-dimethylpropoxy)-3-methyl-8-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one

(6aR,8S)-1-(2,2-dimethylpropoxy)-3-methyl-8-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one (PubChem CID 169246134) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is (6aR,8S)-1-(2,2-dimethylpropoxy)-3-methyl-8-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one.

Molecular Properties

Compound Name(6aR,8S)-1-(2,2-dimethylpropoxy)-3-methyl-8-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
PubChem CID169246134
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name(6aR,8S)-1-(2,2-dimethylpropoxy)-3-methyl-8-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
SMILESCc1cc2c(c(OCC(C)(C)C)c1)C(=O)N1C[C@@H](Oc3ccc4c(c3)NC(=O)CC4)C[C@@H]1CO2
InChIInChI=1S/C27H32N2O5/c1-16-9-22-25(23(10-16)33-15-27(2,3)4)26(31)29-13-20(11-18(29)14-32-22)34-19-7-5-17-6-8-24(30)28-21(17)12-19/h5,7,9-10,12,18,20H,6,8,11,13-15H2,1-4H3,(H,28,30)/t18-,20+/m1/s1
InChIKeyZANQFEYKCURKSM-QUCCMNQESA-N
XLogP4.36
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6aR,8S)-1-(2,2-dimethylpropoxy)-3-methyl-8-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one with MolForge

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Related Compounds

(6aR,8S)-1-(2-fluoro-2-methylpropoxy)-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 169245919
(6aR,8S)-1-(cyclopropylmethoxy)-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 169246306
(6aR,8S)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 169245935
(6aR,8S)-2-fluoro-1-[(2R)-1-hydroxypropan-2-yl]oxy-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 169246188
7-cycloheptyloxy-3,4-dihydro-1H-quinolin-2-one
CID 114940056
7-(4-ethylcyclohexyl)oxy-3,4-dihydro-1H-quinolin-2-one
CID 114940266
(6aR,8S)-2-chloro-8-[(8-fluoro-2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-3-methyl-1-propan-2-yloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 169246127
(2R,4S)-2-(benzoyloxymethyl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]pyrrolidine-1-carboxylic acid
CID 170308305
7-(2-oxopropoxy)-3,4-dihydro-1H-quinolin-2-one
CID 112704281
7-[(5-methyloxolan-2-yl)methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 103141087
(2R,4S)-2-[(2-methoxycarbonyl-3-propan-2-yloxyphenoxy)methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]pyrrolidine-1-carboxylic acid
CID 170308260
(6aR,8S)-1-[(2R)-1,1-difluoropropan-2-yl]oxy-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 169246234

Frequently Asked Questions

What is the IUPAC name of (6aR,8S)-1-(2,2-dimethylpropoxy)-3-methyl-8-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one?
The IUPAC name of (6aR,8S)-1-(2,2-dimethylpropoxy)-3-methyl-8-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one (CID 169246134) is (6aR,8S)-1-(2,2-dimethylpropoxy)-3-methyl-8-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one.
What is the SMILES notation for (6aR,8S)-1-(2,2-dimethylpropoxy)-3-methyl-8-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one?
The canonical SMILES for (6aR,8S)-1-(2,2-dimethylpropoxy)-3-methyl-8-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one is Cc1cc2c(c(OCC(C)(C)C)c1)C(=O)N1C[C@@H](Oc3ccc4c(c3)NC(=O)CC4)C[C@@H]1CO2.
What is the InChIKey of (6aR,8S)-1-(2,2-dimethylpropoxy)-3-methyl-8-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one?
The InChIKey is ZANQFEYKCURKSM-QUCCMNQESA-N. The full InChI is InChI=1S/C27H32N2O5/c1-16-9-22-25(23(10-16)33-15-27(2,3)4)26(31)29-13-20(11-18(29)14-32-22)34-19-7-5-17-6-8-24(30)28-21(17)12-19/h5,7,9-10,12,18,20H,6,8,11,13-15H2,1-4H3,(H,28,30)/t18-,20+/m1/s1.
What are the key properties of (6aR,8S)-1-(2,2-dimethylpropoxy)-3-methyl-8-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one?
(6aR,8S)-1-(2,2-dimethylpropoxy)-3-methyl-8-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one has a molecular weight of 464.56 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,8S)-1-(2,2-dimethylpropoxy)-3-methyl-8-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one is sourced from PubChem (CID 169246134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).