2-(4-fluorophenyl)-1-[9-[[(2S)-oxan-2-yl]methoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

C28H29FN2O4 — CID 42318809

IUPAC2-(4-fluorophenyl)-1-[9-[[(2S)-oxan-2-yl]methoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCOc2c(cc(-c3cccnc3)cc2OC[C@@H]2CCCCO2)C1
InChIInChI=1S/C28H29FN2O4/c29-24-8-6-20(7-9-24)14-27(32)31-11-13-34-28-23(18-31)15-22(21-4-3-10-30-17-21)16-26(28)35-19-25-5-1-2-12-33-25/h3-4,6-10,15-17,25H,1-2,5,11-14,18-19H2/t25-/m0/s1
InChIKeyVJAYXFXVRDVESD-VWLOTQADSA-N
MW476.55 g/mol
LogP4.80
Rot. Bonds6

About 2-(4-fluorophenyl)-1-[9-[[(2S)-oxan-2-yl]methoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

2-(4-fluorophenyl)-1-[9-[[(2S)-oxan-2-yl]methoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (PubChem CID 42318809) has the molecular formula C28H29FN2O4 and a molecular weight of 476.55 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[9-[[(2S)-oxan-2-yl]methoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[9-[[(2S)-oxan-2-yl]methoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
PubChem CID42318809
Molecular FormulaC28H29FN2O4
Molecular Weight476.55 g/mol
Exact Mass476.21
IUPAC Name2-(4-fluorophenyl)-1-[9-[[(2S)-oxan-2-yl]methoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCOc2c(cc(-c3cccnc3)cc2OC[C@@H]2CCCCO2)C1
InChIInChI=1S/C28H29FN2O4/c29-24-8-6-20(7-9-24)14-27(32)31-11-13-34-28-23(18-31)15-22(21-4-3-10-30-17-21)16-26(28)35-19-25-5-1-2-12-33-25/h3-4,6-10,15-17,25H,1-2,5,11-14,18-19H2/t25-/m0/s1
InChIKeyVJAYXFXVRDVESD-VWLOTQADSA-N
XLogP4.80
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-fluorophenyl)-1-[9-[[(2S)-oxan-2-yl]methoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[9-[[(2S)-oxan-2-yl]methoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[9-[[(2S)-oxan-2-yl]methoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (CID 42318809) is 2-(4-fluorophenyl)-1-[9-[[(2S)-oxan-2-yl]methoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[9-[[(2S)-oxan-2-yl]methoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[9-[[(2S)-oxan-2-yl]methoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is O=C(Cc1ccc(F)cc1)N1CCOc2c(cc(-c3cccnc3)cc2OC[C@@H]2CCCCO2)C1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[9-[[(2S)-oxan-2-yl]methoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The InChIKey is VJAYXFXVRDVESD-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29FN2O4/c29-24-8-6-20(7-9-24)14-27(32)31-11-13-34-28-23(18-31)15-22(21-4-3-10-30-17-21)16-26(28)35-19-25-5-1-2-12-33-25/h3-4,6-10,15-17,25H,1-2,5,11-14,18-19H2/t25-/m0/s1.
What are the key properties of 2-(4-fluorophenyl)-1-[9-[[(2S)-oxan-2-yl]methoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
2-(4-fluorophenyl)-1-[9-[[(2S)-oxan-2-yl]methoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone has a molecular weight of 476.55 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[9-[[(2S)-oxan-2-yl]methoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is sourced from PubChem (CID 42318809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).