(7-fluoro-2,2-dimethyl-4,5-dihydro-1,3-benzodioxepin-4-yl)methyl sulfamate

C12H16FNO5S — CID 122638195

IUPAC(7-fluoro-2,2-dimethyl-4,5-dihydro-1,3-benzodioxepin-4-yl)methyl sulfamate
SMILESCC1(C)Oc2ccc(F)cc2CC(COS(N)(=O)=O)O1
InChIInChI=1S/C12H16FNO5S/c1-12(2)18-10(7-17-20(14,15)16)6-8-5-9(13)3-4-11(8)19-12/h3-5,10H,6-7H2,1-2H3,(H2,14,15,16)
InChIKeyPKSNRWSAJUBFIP-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.10
Rot. Bonds3

About (7-fluoro-2,2-dimethyl-4,5-dihydro-1,3-benzodioxepin-4-yl)methyl sulfamate

(7-fluoro-2,2-dimethyl-4,5-dihydro-1,3-benzodioxepin-4-yl)methyl sulfamate (PubChem CID 122638195) has the molecular formula C12H16FNO5S and a molecular weight of 305.33 g/mol. Its IUPAC name is (7-fluoro-2,2-dimethyl-4,5-dihydro-1,3-benzodioxepin-4-yl)methyl sulfamate.

Molecular Properties

Compound Name(7-fluoro-2,2-dimethyl-4,5-dihydro-1,3-benzodioxepin-4-yl)methyl sulfamate
PubChem CID122638195
Molecular FormulaC12H16FNO5S
Molecular Weight305.33 g/mol
Exact Mass305.07
IUPAC Name(7-fluoro-2,2-dimethyl-4,5-dihydro-1,3-benzodioxepin-4-yl)methyl sulfamate
SMILESCC1(C)Oc2ccc(F)cc2CC(COS(N)(=O)=O)O1
InChIInChI=1S/C12H16FNO5S/c1-12(2)18-10(7-17-20(14,15)16)6-8-5-9(13)3-4-11(8)19-12/h3-5,10H,6-7H2,1-2H3,(H2,14,15,16)
InChIKeyPKSNRWSAJUBFIP-UHFFFAOYSA-N
XLogP1.10
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7-fluoro-2,2-dimethyl-4,5-dihydro-1,3-benzodioxepin-4-yl)methyl sulfamate?
The IUPAC name of (7-fluoro-2,2-dimethyl-4,5-dihydro-1,3-benzodioxepin-4-yl)methyl sulfamate (CID 122638195) is (7-fluoro-2,2-dimethyl-4,5-dihydro-1,3-benzodioxepin-4-yl)methyl sulfamate.
What is the SMILES notation for (7-fluoro-2,2-dimethyl-4,5-dihydro-1,3-benzodioxepin-4-yl)methyl sulfamate?
The canonical SMILES for (7-fluoro-2,2-dimethyl-4,5-dihydro-1,3-benzodioxepin-4-yl)methyl sulfamate is CC1(C)Oc2ccc(F)cc2CC(COS(N)(=O)=O)O1.
What is the InChIKey of (7-fluoro-2,2-dimethyl-4,5-dihydro-1,3-benzodioxepin-4-yl)methyl sulfamate?
The InChIKey is PKSNRWSAJUBFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO5S/c1-12(2)18-10(7-17-20(14,15)16)6-8-5-9(13)3-4-11(8)19-12/h3-5,10H,6-7H2,1-2H3,(H2,14,15,16).
What are the key properties of (7-fluoro-2,2-dimethyl-4,5-dihydro-1,3-benzodioxepin-4-yl)methyl sulfamate?
(7-fluoro-2,2-dimethyl-4,5-dihydro-1,3-benzodioxepin-4-yl)methyl sulfamate has a molecular weight of 305.33 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-2,2-dimethyl-4,5-dihydro-1,3-benzodioxepin-4-yl)methyl sulfamate is sourced from PubChem (CID 122638195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).