16-chloro-13-thia-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine;hydrobromide

C15H13BrClN3S — CID 20552843

IUPAC16-chloro-13-thia-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine;hydrobromide
SMILESBr.NC1=NCC2c3ccccc3Sc3cc(Cl)ccc3N12
InChIInChI=1S/C15H12ClN3S.BrH/c16-9-5-6-11-14(7-9)20-13-4-2-1-3-10(13)12-8-18-15(17)19(11)12;/h1-7,12H,8H2,(H2,17,18);1H
InChIKeyNFATZQQNRUNUBG-UHFFFAOYSA-N
MW382.71 g/mol
LogP4.26
Rot. Bonds

About 16-chloro-13-thia-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine;hydrobromide

16-chloro-13-thia-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine;hydrobromide (PubChem CID 20552843) has the molecular formula C15H13BrClN3S and a molecular weight of 382.71 g/mol. Its IUPAC name is 16-chloro-13-thia-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine;hydrobromide.

Molecular Properties

Compound Name16-chloro-13-thia-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine;hydrobromide
PubChem CID20552843
Molecular FormulaC15H13BrClN3S
Molecular Weight382.71 g/mol
Exact Mass380.97
IUPAC Name16-chloro-13-thia-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine;hydrobromide
SMILESBr.NC1=NCC2c3ccccc3Sc3cc(Cl)ccc3N12
InChIInChI=1S/C15H12ClN3S.BrH/c16-9-5-6-11-14(7-9)20-13-4-2-1-3-10(13)12-8-18-15(17)19(11)12;/h1-7,12H,8H2,(H2,17,18);1H
InChIKeyNFATZQQNRUNUBG-UHFFFAOYSA-N
XLogP4.26
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.71
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 16-chloro-13-thia-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-chloro-13-thia-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine;hydrobromide?
The IUPAC name of 16-chloro-13-thia-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine;hydrobromide (CID 20552843) is 16-chloro-13-thia-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine;hydrobromide.
What is the SMILES notation for 16-chloro-13-thia-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine;hydrobromide?
The canonical SMILES for 16-chloro-13-thia-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine;hydrobromide is Br.NC1=NCC2c3ccccc3Sc3cc(Cl)ccc3N12.
What is the InChIKey of 16-chloro-13-thia-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine;hydrobromide?
The InChIKey is NFATZQQNRUNUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3S.BrH/c16-9-5-6-11-14(7-9)20-13-4-2-1-3-10(13)12-8-18-15(17)19(11)12;/h1-7,12H,8H2,(H2,17,18);1H.
What are the key properties of 16-chloro-13-thia-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine;hydrobromide?
16-chloro-13-thia-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine;hydrobromide has a molecular weight of 382.71 g/mol, XLogP of 4.26, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-chloro-13-thia-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine;hydrobromide is sourced from PubChem (CID 20552843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).