4-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6,7-dimethoxyquinazoline

C18H24N4O4S — CID 154582894

IUPAC4-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6,7-dimethoxyquinazoline
SMILESCOc1cc2ncnc(N3CCCN(S(=O)(=O)C4CC4)CC3)c2cc1OC
InChIInChI=1S/C18H24N4O4S/c1-25-16-10-14-15(11-17(16)26-2)19-12-20-18(14)21-6-3-7-22(9-8-21)27(23,24)13-4-5-13/h10-13H,3-9H2,1-2H3
InChIKeyHYHRSZKTEYNFGQ-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.65
Rot. Bonds5

About 4-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6,7-dimethoxyquinazoline

4-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6,7-dimethoxyquinazoline (PubChem CID 154582894) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6,7-dimethoxyquinazoline.

Molecular Properties

Compound Name4-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6,7-dimethoxyquinazoline
PubChem CID154582894
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name4-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6,7-dimethoxyquinazoline
SMILESCOc1cc2ncnc(N3CCCN(S(=O)(=O)C4CC4)CC3)c2cc1OC
InChIInChI=1S/C18H24N4O4S/c1-25-16-10-14-15(11-17(16)26-2)19-12-20-18(14)21-6-3-7-22(9-8-21)27(23,24)13-4-5-13/h10-13H,3-9H2,1-2H3
InChIKeyHYHRSZKTEYNFGQ-UHFFFAOYSA-N
XLogP1.65
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6,7-dimethoxyquinazoline?
The IUPAC name of 4-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6,7-dimethoxyquinazoline (CID 154582894) is 4-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6,7-dimethoxyquinazoline.
What is the SMILES notation for 4-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6,7-dimethoxyquinazoline?
The canonical SMILES for 4-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6,7-dimethoxyquinazoline is COc1cc2ncnc(N3CCCN(S(=O)(=O)C4CC4)CC3)c2cc1OC.
What is the InChIKey of 4-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6,7-dimethoxyquinazoline?
The InChIKey is HYHRSZKTEYNFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-25-16-10-14-15(11-17(16)26-2)19-12-20-18(14)21-6-3-7-22(9-8-21)27(23,24)13-4-5-13/h10-13H,3-9H2,1-2H3.
What are the key properties of 4-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6,7-dimethoxyquinazoline?
4-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6,7-dimethoxyquinazoline has a molecular weight of 392.48 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6,7-dimethoxyquinazoline is sourced from PubChem (CID 154582894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).