(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

C25H28FN3O5 — CID 169245919

IUPAC(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
SMILESCc1cc2c(c(OCC(C)(C)F)c1)C(=O)N1C[C@@H](Oc3cc4c(cn3)CCC(=O)N4)C[C@@H]1CO2
InChIInChI=1S/C25H28FN3O5/c1-14-6-19-23(20(7-14)33-13-25(2,3)26)24(31)29-11-17(8-16(29)12-32-19)34-22-9-18-15(10-27-22)4-5-21(30)28-18/h6-7,9-10,16-17H,4-5,8,11-13H2,1-3H3,(H,28,30)/t16-,17+/m1/s1
InChIKeyBIRBLVBBVLSMCL-SJORKVTESA-N
MW469.51 g/mol
LogP3.46
Rot. Bonds5

About (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

(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 (PubChem CID 169245919) has the molecular formula C25H28FN3O5 and a molecular weight of 469.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169245919
Molecular FormulaC25H28FN3O5
Molecular Weight469.51 g/mol
Exact Mass469.20
IUPAC Name(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
SMILESCc1cc2c(c(OCC(C)(C)F)c1)C(=O)N1C[C@@H](Oc3cc4c(cn3)CCC(=O)N4)C[C@@H]1CO2
InChIInChI=1S/C25H28FN3O5/c1-14-6-19-23(20(7-14)33-13-25(2,3)26)24(31)29-11-17(8-16(29)12-32-19)34-22-9-18-15(10-27-22)4-5-21(30)28-18/h6-7,9-10,16-17H,4-5,8,11-13H2,1-3H3,(H,28,30)/t16-,17+/m1/s1
InChIKeyBIRBLVBBVLSMCL-SJORKVTESA-N
XLogP3.46
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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)-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
(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
(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
(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
(6aR,8S)-1-(2,2-difluoropropoxy)-2-fluoro-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 169246081
7-(4-hydroxybutoxy)-3,4-dihydro-1H-1,6-naphthyridin-2-one
CID 21073845
(6aR,8S)-2-chloro-3-methyl-8-phenylmethoxy-1-(2,2,2-trifluoroethoxy)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 169246070
(6aR,8S)-1-(2,6-difluorophenyl)-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 169245889
7-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,6-naphthyridin-2-one
CID 21073559
(6aR,8S)-2-chloro-1-hydroxy-3-methyl-8-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 169246110

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc2c(c(OCC(C)(C)F)c1)C(=O)N1C[C@@H](Oc3cc4c(cn3)CCC(=O)N4)C[C@@H]1CO2.
What is the InChIKey of (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?
The InChIKey is BIRBLVBBVLSMCL-SJORKVTESA-N. The full InChI is InChI=1S/C25H28FN3O5/c1-14-6-19-23(20(7-14)33-13-25(2,3)26)24(31)29-11-17(8-16(29)12-32-19)34-22-9-18-15(10-27-22)4-5-21(30)28-18/h6-7,9-10,16-17H,4-5,8,11-13H2,1-3H3,(H,28,30)/t16-,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 469.51 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169245919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).