[(6aR,8R)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] benzoate

C24H23ClFNO5 — CID 175959878

IUPAC[(6aR,8R)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] benzoate
SMILESCc1cc2c(c(OCC3(F)CC3)c1Cl)C(=O)N1C[C@H](OC(=O)c3ccccc3)C[C@@H]1CO2
InChIInChI=1S/C24H23ClFNO5/c1-14-9-18-19(21(20(14)25)31-13-24(26)7-8-24)22(28)27-11-17(10-16(27)12-30-18)32-23(29)15-5-3-2-4-6-15/h2-6,9,16-17H,7-8,10-13H2,1H3/t16-,17-/m1/s1
InChIKeyZCWSBWSHXMCVOL-IAGOWNOFSA-N
MW459.90 g/mol
LogP4.36
Rot. Bonds5

About [(6aR,8R)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] benzoate

[(6aR,8R)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] benzoate (PubChem CID 175959878) has the molecular formula C24H23ClFNO5 and a molecular weight of 459.90 g/mol. Its IUPAC name is [(6aR,8R)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] benzoate.

Molecular Properties

Compound Name[(6aR,8R)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] benzoate
PubChem CID175959878
Molecular FormulaC24H23ClFNO5
Molecular Weight459.90 g/mol
Exact Mass459.12
IUPAC Name[(6aR,8R)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] benzoate
SMILESCc1cc2c(c(OCC3(F)CC3)c1Cl)C(=O)N1C[C@H](OC(=O)c3ccccc3)C[C@@H]1CO2
InChIInChI=1S/C24H23ClFNO5/c1-14-9-18-19(21(20(14)25)31-13-24(26)7-8-24)22(28)27-11-17(10-16(27)12-30-18)32-23(29)15-5-3-2-4-6-15/h2-6,9,16-17H,7-8,10-13H2,1H3/t16-,17-/m1/s1
InChIKeyZCWSBWSHXMCVOL-IAGOWNOFSA-N
XLogP4.36
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.90
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(6aR,8R)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aR,8R)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] benzoate?
The IUPAC name of [(6aR,8R)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] benzoate (CID 175959878) is [(6aR,8R)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] benzoate.
What is the SMILES notation for [(6aR,8R)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] benzoate?
The canonical SMILES for [(6aR,8R)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] benzoate is Cc1cc2c(c(OCC3(F)CC3)c1Cl)C(=O)N1C[C@H](OC(=O)c3ccccc3)C[C@@H]1CO2.
What is the InChIKey of [(6aR,8R)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] benzoate?
The InChIKey is ZCWSBWSHXMCVOL-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H23ClFNO5/c1-14-9-18-19(21(20(14)25)31-13-24(26)7-8-24)22(28)27-11-17(10-16(27)12-30-18)32-23(29)15-5-3-2-4-6-15/h2-6,9,16-17H,7-8,10-13H2,1H3/t16-,17-/m1/s1.
What are the key properties of [(6aR,8R)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] benzoate?
[(6aR,8R)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] benzoate has a molecular weight of 459.90 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,8R)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] benzoate is sourced from PubChem (CID 175959878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).