(4S)-2-tert-butyl-4-fluoro-4-methyl-5H-3,1-benzoxazepine

C14H18FNO — CID 132596944

IUPAC(4S)-2-tert-butyl-4-fluoro-4-methyl-5H-3,1-benzoxazepine
SMILESCC(C)(C)C1=Nc2ccccc2C[C@](C)(F)O1
InChIInChI=1S/C14H18FNO/c1-13(2,3)12-16-11-8-6-5-7-10(11)9-14(4,15)17-12/h5-8H,9H2,1-4H3/t14-/m1/s1
InChIKeyMSVLOWJAMRDVCJ-CQSZACIVSA-N
MW235.30 g/mol
LogP4.02
Rot. Bonds

About (4S)-2-tert-butyl-4-fluoro-4-methyl-5H-3,1-benzoxazepine

(4S)-2-tert-butyl-4-fluoro-4-methyl-5H-3,1-benzoxazepine (PubChem CID 132596944) has the molecular formula C14H18FNO and a molecular weight of 235.30 g/mol. Its IUPAC name is (4S)-2-tert-butyl-4-fluoro-4-methyl-5H-3,1-benzoxazepine.

Molecular Properties

Compound Name(4S)-2-tert-butyl-4-fluoro-4-methyl-5H-3,1-benzoxazepine
PubChem CID132596944
Molecular FormulaC14H18FNO
Molecular Weight235.30 g/mol
Exact Mass235.14
IUPAC Name(4S)-2-tert-butyl-4-fluoro-4-methyl-5H-3,1-benzoxazepine
SMILESCC(C)(C)C1=Nc2ccccc2C[C@](C)(F)O1
InChIInChI=1S/C14H18FNO/c1-13(2,3)12-16-11-8-6-5-7-10(11)9-14(4,15)17-12/h5-8H,9H2,1-4H3/t14-/m1/s1
InChIKeyMSVLOWJAMRDVCJ-CQSZACIVSA-N
XLogP4.02
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-tert-butyl-4-fluoro-4-methyl-5H-3,1-benzoxazepine?
The IUPAC name of (4S)-2-tert-butyl-4-fluoro-4-methyl-5H-3,1-benzoxazepine (CID 132596944) is (4S)-2-tert-butyl-4-fluoro-4-methyl-5H-3,1-benzoxazepine.
What is the SMILES notation for (4S)-2-tert-butyl-4-fluoro-4-methyl-5H-3,1-benzoxazepine?
The canonical SMILES for (4S)-2-tert-butyl-4-fluoro-4-methyl-5H-3,1-benzoxazepine is CC(C)(C)C1=Nc2ccccc2C[C@](C)(F)O1.
What is the InChIKey of (4S)-2-tert-butyl-4-fluoro-4-methyl-5H-3,1-benzoxazepine?
The InChIKey is MSVLOWJAMRDVCJ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H18FNO/c1-13(2,3)12-16-11-8-6-5-7-10(11)9-14(4,15)17-12/h5-8H,9H2,1-4H3/t14-/m1/s1.
What are the key properties of (4S)-2-tert-butyl-4-fluoro-4-methyl-5H-3,1-benzoxazepine?
(4S)-2-tert-butyl-4-fluoro-4-methyl-5H-3,1-benzoxazepine has a molecular weight of 235.30 g/mol, XLogP of 4.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-tert-butyl-4-fluoro-4-methyl-5H-3,1-benzoxazepine is sourced from PubChem (CID 132596944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).