tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate

C20H27F2N5O4S — CID 157186772

IUPACtert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate
SMILESCc1cc2ncnc(N3CCN(S(=O)(=O)NC(=O)OC(C)(C)C)CC(F)(F)C3)c2cc1C
InChIInChI=1S/C20H27F2N5O4S/c1-13-8-15-16(9-14(13)2)23-12-24-17(15)26-6-7-27(11-20(21,22)10-26)32(29,30)25-18(28)31-19(3,4)5/h8-9,12H,6-7,10-11H2,1-5H3,(H,25,28)
InChIKeyVTYFQWISWMPDOD-UHFFFAOYSA-N
MW471.53 g/mol
LogP2.77
Rot. Bonds3

About tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate

tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate (PubChem CID 157186772) has the molecular formula C20H27F2N5O4S and a molecular weight of 471.53 g/mol. Its IUPAC name is tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate
PubChem CID157186772
Molecular FormulaC20H27F2N5O4S
Molecular Weight471.53 g/mol
Exact Mass471.18
IUPAC Nametert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate
SMILESCc1cc2ncnc(N3CCN(S(=O)(=O)NC(=O)OC(C)(C)C)CC(F)(F)C3)c2cc1C
InChIInChI=1S/C20H27F2N5O4S/c1-13-8-15-16(9-14(13)2)23-12-24-17(15)26-6-7-27(11-20(21,22)10-26)32(29,30)25-18(28)31-19(3,4)5/h8-9,12H,6-7,10-11H2,1-5H3,(H,25,28)
InChIKeyVTYFQWISWMPDOD-UHFFFAOYSA-N
XLogP2.77
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate (CID 157186772) is tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate is Cc1cc2ncnc(N3CCN(S(=O)(=O)NC(=O)OC(C)(C)C)CC(F)(F)C3)c2cc1C.
What is the InChIKey of tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate?
The InChIKey is VTYFQWISWMPDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N5O4S/c1-13-8-15-16(9-14(13)2)23-12-24-17(15)26-6-7-27(11-20(21,22)10-26)32(29,30)25-18(28)31-19(3,4)5/h8-9,12H,6-7,10-11H2,1-5H3,(H,25,28).
What are the key properties of tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate?
tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate has a molecular weight of 471.53 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate is sourced from PubChem (CID 157186772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).