23-methyl-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(23),2(26),3,5,8,10,12(25),20(24),21-nonaen-4-amine

C22H23N3O2S — CID 57402412

IUPAC23-methyl-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(23),2(26),3,5,8,10,12(25),20(24),21-nonaen-4-amine
SMILESCc1ccc2cc1-c1cc(nc(N)n1)Sc1cccc(c1)OCCCCCO2
InChIInChI=1S/C22H23N3O2S/c1-15-8-9-17-13-19(15)20-14-21(25-22(23)24-20)28-18-7-5-6-16(12-18)26-10-3-2-4-11-27-17/h5-9,12-14H,2-4,10-11H2,1H3,(H2,23,24,25)
InChIKeyFJBGJCSHJVGHFD-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.13
Rot. Bonds

About 23-methyl-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(23),2(26),3,5,8,10,12(25),20(24),21-nonaen-4-amine

23-methyl-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(23),2(26),3,5,8,10,12(25),20(24),21-nonaen-4-amine (PubChem CID 57402412) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 23-methyl-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(23),2(26),3,5,8,10,12(25),20(24),21-nonaen-4-amine.

Molecular Properties

Compound Name23-methyl-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(23),2(26),3,5,8,10,12(25),20(24),21-nonaen-4-amine
PubChem CID57402412
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name23-methyl-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(23),2(26),3,5,8,10,12(25),20(24),21-nonaen-4-amine
SMILESCc1ccc2cc1-c1cc(nc(N)n1)Sc1cccc(c1)OCCCCCO2
InChIInChI=1S/C22H23N3O2S/c1-15-8-9-17-13-19(15)20-14-21(25-22(23)24-20)28-18-7-5-6-16(12-18)26-10-3-2-4-11-27-17/h5-9,12-14H,2-4,10-11H2,1H3,(H2,23,24,25)
InChIKeyFJBGJCSHJVGHFD-UHFFFAOYSA-N
XLogP5.13
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 23-methyl-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(23),2(26),3,5,8,10,12(25),20(24),21-nonaen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-methyl-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(23),2(26),3,5,8,10,12(25),20(24),21-nonaen-4-amine?
The IUPAC name of 23-methyl-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(23),2(26),3,5,8,10,12(25),20(24),21-nonaen-4-amine (CID 57402412) is 23-methyl-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(23),2(26),3,5,8,10,12(25),20(24),21-nonaen-4-amine.
What is the SMILES notation for 23-methyl-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(23),2(26),3,5,8,10,12(25),20(24),21-nonaen-4-amine?
The canonical SMILES for 23-methyl-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(23),2(26),3,5,8,10,12(25),20(24),21-nonaen-4-amine is Cc1ccc2cc1-c1cc(nc(N)n1)Sc1cccc(c1)OCCCCCO2.
What is the InChIKey of 23-methyl-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(23),2(26),3,5,8,10,12(25),20(24),21-nonaen-4-amine?
The InChIKey is FJBGJCSHJVGHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-15-8-9-17-13-19(15)20-14-21(25-22(23)24-20)28-18-7-5-6-16(12-18)26-10-3-2-4-11-27-17/h5-9,12-14H,2-4,10-11H2,1H3,(H2,23,24,25).
What are the key properties of 23-methyl-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(23),2(26),3,5,8,10,12(25),20(24),21-nonaen-4-amine?
23-methyl-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(23),2(26),3,5,8,10,12(25),20(24),21-nonaen-4-amine has a molecular weight of 393.51 g/mol, XLogP of 5.13, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 23-methyl-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(23),2(26),3,5,8,10,12(25),20(24),21-nonaen-4-amine is sourced from PubChem (CID 57402412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).