(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

C24H25ClFN3O5 — CID 169246127

IUPAC(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
SMILESCc1cc2c(c(OC(C)C)c1Cl)C(=O)N1C[C@@H](Oc3ncc4c(c3F)NC(=O)CC4)C[C@@H]1CO2
InChIInChI=1S/C24H25ClFN3O5/c1-11(2)33-22-18-16(6-12(3)19(22)25)32-10-14-7-15(9-29(14)24(18)31)34-23-20(26)21-13(8-27-23)4-5-17(30)28-21/h6,8,11,14-15H,4-5,7,9-10H2,1-3H3,(H,28,30)/t14-,15+/m1/s1
InChIKeyIDLQACVSCLRIBE-CABCVRRESA-N
MW489.93 g/mol
LogP3.91
Rot. Bonds4

About (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

(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 (PubChem CID 169246127) has the molecular formula C24H25ClFN3O5 and a molecular weight of 489.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169246127
Molecular FormulaC24H25ClFN3O5
Molecular Weight489.93 g/mol
Exact Mass489.15
IUPAC Name(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
SMILESCc1cc2c(c(OC(C)C)c1Cl)C(=O)N1C[C@@H](Oc3ncc4c(c3F)NC(=O)CC4)C[C@@H]1CO2
InChIInChI=1S/C24H25ClFN3O5/c1-11(2)33-22-18-16(6-12(3)19(22)25)32-10-14-7-15(9-29(14)24(18)31)34-23-20(26)21-13(8-27-23)4-5-17(30)28-21/h6,8,11,14-15H,4-5,7,9-10H2,1-3H3,(H,28,30)/t14-,15+/m1/s1
InChIKeyIDLQACVSCLRIBE-CABCVRRESA-N
XLogP3.91
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.93
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc2c(c(OC(C)C)c1Cl)C(=O)N1C[C@@H](Oc3ncc4c(c3F)NC(=O)CC4)C[C@@H]1CO2.
What is the InChIKey of (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?
The InChIKey is IDLQACVSCLRIBE-CABCVRRESA-N. The full InChI is InChI=1S/C24H25ClFN3O5/c1-11(2)33-22-18-16(6-12(3)19(22)25)32-10-14-7-15(9-29(14)24(18)31)34-23-20(26)21-13(8-27-23)4-5-17(30)28-21/h6,8,11,14-15H,4-5,7,9-10H2,1-3H3,(H,28,30)/t14-,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 489.93 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169246127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).