8-(cyclopropylmethyl)-15-methyl-4-methylsulfonyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one

C20H21N3O3S — CID 78320816

IUPAC8-(cyclopropylmethyl)-15-methyl-4-methylsulfonyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one
SMILESCn1cc2c3c(c[nH]c(=O)c31)CN(CC1CC1)c1ccc(S(C)(=O)=O)cc1-2
InChIInChI=1S/C20H21N3O3S/c1-22-11-16-15-7-14(27(2,25)26)5-6-17(15)23(9-12-3-4-12)10-13-8-21-20(24)19(22)18(13)16/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,24)
InChIKeyZVFNMMIXUGMFCY-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.67
Rot. Bonds3

About 8-(cyclopropylmethyl)-15-methyl-4-methylsulfonyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one

8-(cyclopropylmethyl)-15-methyl-4-methylsulfonyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one (PubChem CID 78320816) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 8-(cyclopropylmethyl)-15-methyl-4-methylsulfonyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one.

Molecular Properties

Compound Name8-(cyclopropylmethyl)-15-methyl-4-methylsulfonyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one
PubChem CID78320816
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name8-(cyclopropylmethyl)-15-methyl-4-methylsulfonyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one
SMILESCn1cc2c3c(c[nH]c(=O)c31)CN(CC1CC1)c1ccc(S(C)(=O)=O)cc1-2
InChIInChI=1S/C20H21N3O3S/c1-22-11-16-15-7-14(27(2,25)26)5-6-17(15)23(9-12-3-4-12)10-13-8-21-20(24)19(22)18(13)16/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,24)
InChIKeyZVFNMMIXUGMFCY-UHFFFAOYSA-N
XLogP2.67
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(cyclopropylmethyl)-15-methyl-4-methylsulfonyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethyl)-15-methyl-4-methylsulfonyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one?
The IUPAC name of 8-(cyclopropylmethyl)-15-methyl-4-methylsulfonyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one (CID 78320816) is 8-(cyclopropylmethyl)-15-methyl-4-methylsulfonyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one.
What is the SMILES notation for 8-(cyclopropylmethyl)-15-methyl-4-methylsulfonyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one?
The canonical SMILES for 8-(cyclopropylmethyl)-15-methyl-4-methylsulfonyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one is Cn1cc2c3c(c[nH]c(=O)c31)CN(CC1CC1)c1ccc(S(C)(=O)=O)cc1-2.
What is the InChIKey of 8-(cyclopropylmethyl)-15-methyl-4-methylsulfonyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one?
The InChIKey is ZVFNMMIXUGMFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-22-11-16-15-7-14(27(2,25)26)5-6-17(15)23(9-12-3-4-12)10-13-8-21-20(24)19(22)18(13)16/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,24).
What are the key properties of 8-(cyclopropylmethyl)-15-methyl-4-methylsulfonyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one?
8-(cyclopropylmethyl)-15-methyl-4-methylsulfonyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one has a molecular weight of 383.47 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylmethyl)-15-methyl-4-methylsulfonyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one is sourced from PubChem (CID 78320816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).