2-[6-(6-methoxy-3-pyridinyl)-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one

C24H26N4O3S — CID 66648281

IUPAC2-[6-(6-methoxy-3-pyridinyl)-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one
SMILESCOc1ccc(-c2cc3c(cc2C)OCCN3c2nc3c(s2)C(=O)NCC(C)(C)C3)cn1
InChIInChI=1S/C24H26N4O3S/c1-14-9-19-18(10-16(14)15-5-6-20(30-4)25-12-15)28(7-8-31-19)23-27-17-11-24(2,3)13-26-22(29)21(17)32-23/h5-6,9-10,12H,7-8,11,13H2,1-4H3,(H,26,29)
InChIKeySNLZALBJUWQNSD-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.36
Rot. Bonds3

About 2-[6-(6-methoxy-3-pyridinyl)-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one

2-[6-(6-methoxy-3-pyridinyl)-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one (PubChem CID 66648281) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-[6-(6-methoxy-3-pyridinyl)-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one.

Molecular Properties

Compound Name2-[6-(6-methoxy-3-pyridinyl)-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one
PubChem CID66648281
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name2-[6-(6-methoxy-3-pyridinyl)-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one
SMILESCOc1ccc(-c2cc3c(cc2C)OCCN3c2nc3c(s2)C(=O)NCC(C)(C)C3)cn1
InChIInChI=1S/C24H26N4O3S/c1-14-9-19-18(10-16(14)15-5-6-20(30-4)25-12-15)28(7-8-31-19)23-27-17-11-24(2,3)13-26-22(29)21(17)32-23/h5-6,9-10,12H,7-8,11,13H2,1-4H3,(H,26,29)
InChIKeySNLZALBJUWQNSD-UHFFFAOYSA-N
XLogP4.36
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-(6-methoxy-3-pyridinyl)-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(6-methoxy-3-pyridinyl)-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one?
The IUPAC name of 2-[6-(6-methoxy-3-pyridinyl)-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one (CID 66648281) is 2-[6-(6-methoxy-3-pyridinyl)-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one.
What is the SMILES notation for 2-[6-(6-methoxy-3-pyridinyl)-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one?
The canonical SMILES for 2-[6-(6-methoxy-3-pyridinyl)-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one is COc1ccc(-c2cc3c(cc2C)OCCN3c2nc3c(s2)C(=O)NCC(C)(C)C3)cn1.
What is the InChIKey of 2-[6-(6-methoxy-3-pyridinyl)-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one?
The InChIKey is SNLZALBJUWQNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-14-9-19-18(10-16(14)15-5-6-20(30-4)25-12-15)28(7-8-31-19)23-27-17-11-24(2,3)13-26-22(29)21(17)32-23/h5-6,9-10,12H,7-8,11,13H2,1-4H3,(H,26,29).
What are the key properties of 2-[6-(6-methoxy-3-pyridinyl)-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one?
2-[6-(6-methoxy-3-pyridinyl)-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one has a molecular weight of 450.56 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(6-methoxy-3-pyridinyl)-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one is sourced from PubChem (CID 66648281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).