(4R)-4-tert-butyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine

C19H20FNO — CID 154715474

IUPAC(4R)-4-tert-butyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine
SMILESCC(C)(C)[C@]1(F)Cc2ccccc2N=C(c2ccccc2)O1
InChIInChI=1S/C19H20FNO/c1-18(2,3)19(20)13-15-11-7-8-12-16(15)21-17(22-19)14-9-5-4-6-10-14/h4-12H,13H2,1-3H3/t19-/m0/s1
InChIKeyASRKCAUZTGHFOK-IBGZPJMESA-N
MW297.37 g/mol
LogP5.05
Rot. Bonds1

About (4R)-4-tert-butyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine

(4R)-4-tert-butyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine (PubChem CID 154715474) has the molecular formula C19H20FNO and a molecular weight of 297.37 g/mol. Its IUPAC name is (4R)-4-tert-butyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine.

Molecular Properties

Compound Name(4R)-4-tert-butyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine
PubChem CID154715474
Molecular FormulaC19H20FNO
Molecular Weight297.37 g/mol
Exact Mass297.15
IUPAC Name(4R)-4-tert-butyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine
SMILESCC(C)(C)[C@]1(F)Cc2ccccc2N=C(c2ccccc2)O1
InChIInChI=1S/C19H20FNO/c1-18(2,3)19(20)13-15-11-7-8-12-16(15)21-17(22-19)14-9-5-4-6-10-14/h4-12H,13H2,1-3H3/t19-/m0/s1
InChIKeyASRKCAUZTGHFOK-IBGZPJMESA-N
XLogP5.05
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.37
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-tert-butyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine?
The IUPAC name of (4R)-4-tert-butyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine (CID 154715474) is (4R)-4-tert-butyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine.
What is the SMILES notation for (4R)-4-tert-butyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine?
The canonical SMILES for (4R)-4-tert-butyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine is CC(C)(C)[C@]1(F)Cc2ccccc2N=C(c2ccccc2)O1.
What is the InChIKey of (4R)-4-tert-butyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine?
The InChIKey is ASRKCAUZTGHFOK-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20FNO/c1-18(2,3)19(20)13-15-11-7-8-12-16(15)21-17(22-19)14-9-5-4-6-10-14/h4-12H,13H2,1-3H3/t19-/m0/s1.
What are the key properties of (4R)-4-tert-butyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine?
(4R)-4-tert-butyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine has a molecular weight of 297.37 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-tert-butyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine is sourced from PubChem (CID 154715474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).