21,23-dichloro-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine

C21H19Cl2N3O2S — CID 25176883

IUPAC21,23-dichloro-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine
SMILESNc1nc2cc(n1)-c1cc(c(Cl)cc1Cl)OCCCCCOc1cccc(c1)S2
InChIInChI=1S/C21H19Cl2N3O2S/c22-16-11-17(23)19-10-15(16)18-12-20(26-21(24)25-18)29-14-6-4-5-13(9-14)27-7-2-1-3-8-28-19/h4-6,9-12H,1-3,7-8H2,(H2,24,25,26)
InChIKeyRXQXQEAHZLKCRZ-UHFFFAOYSA-N
MW448.38 g/mol
LogP6.13
Rot. Bonds

About 21,23-dichloro-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine

21,23-dichloro-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine (PubChem CID 25176883) has the molecular formula C21H19Cl2N3O2S and a molecular weight of 448.38 g/mol. Its IUPAC name is 21,23-dichloro-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine.

Molecular Properties

Compound Name21,23-dichloro-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine
PubChem CID25176883
Molecular FormulaC21H19Cl2N3O2S
Molecular Weight448.38 g/mol
Exact Mass447.06
IUPAC Name21,23-dichloro-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine
SMILESNc1nc2cc(n1)-c1cc(c(Cl)cc1Cl)OCCCCCOc1cccc(c1)S2
InChIInChI=1S/C21H19Cl2N3O2S/c22-16-11-17(23)19-10-15(16)18-12-20(26-21(24)25-18)29-14-6-4-5-13(9-14)27-7-2-1-3-8-28-19/h4-6,9-12H,1-3,7-8H2,(H2,24,25,26)
InChIKeyRXQXQEAHZLKCRZ-UHFFFAOYSA-N
XLogP6.13
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.38
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 21,23-dichloro-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21,23-dichloro-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine?
The IUPAC name of 21,23-dichloro-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine (CID 25176883) is 21,23-dichloro-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine.
What is the SMILES notation for 21,23-dichloro-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine?
The canonical SMILES for 21,23-dichloro-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine is Nc1nc2cc(n1)-c1cc(c(Cl)cc1Cl)OCCCCCOc1cccc(c1)S2.
What is the InChIKey of 21,23-dichloro-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine?
The InChIKey is RXQXQEAHZLKCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2S/c22-16-11-17(23)19-10-15(16)18-12-20(26-21(24)25-18)29-14-6-4-5-13(9-14)27-7-2-1-3-8-28-19/h4-6,9-12H,1-3,7-8H2,(H2,24,25,26).
What are the key properties of 21,23-dichloro-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine?
21,23-dichloro-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine has a molecular weight of 448.38 g/mol, XLogP of 6.13, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21,23-dichloro-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine is sourced from PubChem (CID 25176883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).