1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C23H31N3O3S — CID 3830462

IUPAC1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C2CCOC(C)(C)C2)c2c1C(c1ccc(OC(C)C)cc1)SCC(=O)N2
InChIInChI=1S/C23H31N3O3S/c1-14(2)29-18-8-6-16(7-9-18)21-20-15(3)25-26(22(20)24-19(27)13-30-21)17-10-11-28-23(4,5)12-17/h6-9,14,17,21H,10-13H2,1-5H3,(H,24,27)
InChIKeyODXMXNAZUSNTCA-UHFFFAOYSA-N
MW429.59 g/mol
LogP4.88
Rot. Bonds4

About 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 3830462) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID3830462
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C2CCOC(C)(C)C2)c2c1C(c1ccc(OC(C)C)cc1)SCC(=O)N2
InChIInChI=1S/C23H31N3O3S/c1-14(2)29-18-8-6-16(7-9-18)21-20-15(3)25-26(22(20)24-19(27)13-30-21)17-10-11-28-23(4,5)12-17/h6-9,14,17,21H,10-13H2,1-5H3,(H,24,27)
InChIKeyODXMXNAZUSNTCA-UHFFFAOYSA-N
XLogP4.88
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 3830462) is 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(C2CCOC(C)(C)C2)c2c1C(c1ccc(OC(C)C)cc1)SCC(=O)N2.
What is the InChIKey of 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is ODXMXNAZUSNTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-14(2)29-18-8-6-16(7-9-18)21-20-15(3)25-26(22(20)24-19(27)13-30-21)17-10-11-28-23(4,5)12-17/h6-9,14,17,21H,10-13H2,1-5H3,(H,24,27).
What are the key properties of 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 429.59 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 3830462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).