[(6aR,8R)-11-oxo-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl]carbamic acid

C20H17F3N2O4 — CID 71183255

IUPAC[(6aR,8R)-11-oxo-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl]carbamic acid
SMILESO=C(O)N[C@@H]1C[C@@H]2COc3ccc(-c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C1
InChIInChI=1S/C20H17F3N2O4/c21-20(22,23)13-4-1-11(2-5-13)12-3-6-17-16(7-12)18(26)25-9-14(24-19(27)28)8-15(25)10-29-17/h1-7,14-15,24H,8-10H2,(H,27,28)/t14-,15-/m1/s1
InChIKeyJHQBWJBYMONXTA-HUUCEWRRSA-N
MW406.36 g/mol
LogP3.62
Rot. Bonds2

About [(6aR,8R)-11-oxo-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl]carbamic acid

[(6aR,8R)-11-oxo-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl]carbamic acid (PubChem CID 71183255) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is [(6aR,8R)-11-oxo-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl]carbamic acid.

Molecular Properties

Compound Name[(6aR,8R)-11-oxo-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl]carbamic acid
PubChem CID71183255
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name[(6aR,8R)-11-oxo-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl]carbamic acid
SMILESO=C(O)N[C@@H]1C[C@@H]2COc3ccc(-c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C1
InChIInChI=1S/C20H17F3N2O4/c21-20(22,23)13-4-1-11(2-5-13)12-3-6-17-16(7-12)18(26)25-9-14(24-19(27)28)8-15(25)10-29-17/h1-7,14-15,24H,8-10H2,(H,27,28)/t14-,15-/m1/s1
InChIKeyJHQBWJBYMONXTA-HUUCEWRRSA-N
XLogP3.62
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(6aR,8R)-11-oxo-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl]carbamic acid with MolForge

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Related Compounds

(3S)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 71183243
tert-butyl 11-oxo-9-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 69032865
tert-butyl (3S)-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylate
CID 71150356
(6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylic acid
CID 86691954
(4S,15S)-20-fluoro-11,16-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxylic acid
CID 70792331
tert-butyl-[1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-yl]carbamic acid
CID 118289762
methyl (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate
CID 131740729
4-methylidene-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-ium-5-one
CID 123713632
(2R)-2-tert-butyl-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylic acid
CID 118324859
11-[4-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-pyrimido[1,2-d][1,4]benzoxazepine
CID 71150292
2,2,2-trifluoro-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]acetamide
CID 146450882
tert-butyl N-methylcarbamate;5-pyrrolidin-1-yl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepine
CID 144504312

Frequently Asked Questions

What is the IUPAC name of [(6aR,8R)-11-oxo-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl]carbamic acid?
The IUPAC name of [(6aR,8R)-11-oxo-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl]carbamic acid (CID 71183255) is [(6aR,8R)-11-oxo-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl]carbamic acid.
What is the SMILES notation for [(6aR,8R)-11-oxo-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl]carbamic acid?
The canonical SMILES for [(6aR,8R)-11-oxo-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl]carbamic acid is O=C(O)N[C@@H]1C[C@@H]2COc3ccc(-c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C1.
What is the InChIKey of [(6aR,8R)-11-oxo-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl]carbamic acid?
The InChIKey is JHQBWJBYMONXTA-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c21-20(22,23)13-4-1-11(2-5-13)12-3-6-17-16(7-12)18(26)25-9-14(24-19(27)28)8-15(25)10-29-17/h1-7,14-15,24H,8-10H2,(H,27,28)/t14-,15-/m1/s1.
What are the key properties of [(6aR,8R)-11-oxo-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl]carbamic acid?
[(6aR,8R)-11-oxo-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl]carbamic acid has a molecular weight of 406.36 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,8R)-11-oxo-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl]carbamic acid is sourced from PubChem (CID 71183255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).