methyl 7-cyclopropylsulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate

C15H20N2O4S — CID 155874253

IUPACmethyl 7-cyclopropylsulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate
SMILESCOC(=O)c1cc2c(nc1C)CCN(S(=O)(=O)C1CC1)CC2
InChIInChI=1S/C15H20N2O4S/c1-10-13(15(18)21-2)9-11-5-7-17(8-6-14(11)16-10)22(19,20)12-3-4-12/h9,12H,3-8H2,1-2H3
InChIKeyOEVAUSGDBIZTRP-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.07
Rot. Bonds3

About methyl 7-cyclopropylsulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate

methyl 7-cyclopropylsulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate (PubChem CID 155874253) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is methyl 7-cyclopropylsulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-cyclopropylsulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate
PubChem CID155874253
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Namemethyl 7-cyclopropylsulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate
SMILESCOC(=O)c1cc2c(nc1C)CCN(S(=O)(=O)C1CC1)CC2
InChIInChI=1S/C15H20N2O4S/c1-10-13(15(18)21-2)9-11-5-7-17(8-6-14(11)16-10)22(19,20)12-3-4-12/h9,12H,3-8H2,1-2H3
InChIKeyOEVAUSGDBIZTRP-UHFFFAOYSA-N
XLogP1.07
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-cyclopropylsulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate?
The IUPAC name of methyl 7-cyclopropylsulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate (CID 155874253) is methyl 7-cyclopropylsulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate.
What is the SMILES notation for methyl 7-cyclopropylsulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate?
The canonical SMILES for methyl 7-cyclopropylsulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate is COC(=O)c1cc2c(nc1C)CCN(S(=O)(=O)C1CC1)CC2.
What is the InChIKey of methyl 7-cyclopropylsulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate?
The InChIKey is OEVAUSGDBIZTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-10-13(15(18)21-2)9-11-5-7-17(8-6-14(11)16-10)22(19,20)12-3-4-12/h9,12H,3-8H2,1-2H3.
What are the key properties of methyl 7-cyclopropylsulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate?
methyl 7-cyclopropylsulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate has a molecular weight of 324.40 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-cyclopropylsulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate is sourced from PubChem (CID 155874253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).