13-chloro-17-[2-(dimethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one

C18H16ClN3OS — CID 155529623

IUPAC13-chloro-17-[2-(dimethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one
SMILESCN(C)CCn1c2ccc(Cl)cc2c2sc3ncccc3c(=O)c21
InChIInChI=1S/C18H16ClN3OS/c1-21(2)8-9-22-14-6-5-11(19)10-13(14)17-15(22)16(23)12-4-3-7-20-18(12)24-17/h3-7,10H,8-9H2,1-2H3
InChIKeyICIYHBOZNUDDEC-UHFFFAOYSA-N
MW357.87 g/mol
LogP3.98
Rot. Bonds3

About 13-chloro-17-[2-(dimethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one

13-chloro-17-[2-(dimethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one (PubChem CID 155529623) has the molecular formula C18H16ClN3OS and a molecular weight of 357.87 g/mol. Its IUPAC name is 13-chloro-17-[2-(dimethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one.

Molecular Properties

Compound Name13-chloro-17-[2-(dimethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one
PubChem CID155529623
Molecular FormulaC18H16ClN3OS
Molecular Weight357.87 g/mol
Exact Mass357.07
IUPAC Name13-chloro-17-[2-(dimethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one
SMILESCN(C)CCn1c2ccc(Cl)cc2c2sc3ncccc3c(=O)c21
InChIInChI=1S/C18H16ClN3OS/c1-21(2)8-9-22-14-6-5-11(19)10-13(14)17-15(22)16(23)12-4-3-7-20-18(12)24-17/h3-7,10H,8-9H2,1-2H3
InChIKeyICIYHBOZNUDDEC-UHFFFAOYSA-N
XLogP3.98
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-chloro-17-[2-(dimethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-17-[2-(dimethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one?
The IUPAC name of 13-chloro-17-[2-(dimethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one (CID 155529623) is 13-chloro-17-[2-(dimethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one.
What is the SMILES notation for 13-chloro-17-[2-(dimethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one?
The canonical SMILES for 13-chloro-17-[2-(dimethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one is CN(C)CCn1c2ccc(Cl)cc2c2sc3ncccc3c(=O)c21.
What is the InChIKey of 13-chloro-17-[2-(dimethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one?
The InChIKey is ICIYHBOZNUDDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3OS/c1-21(2)8-9-22-14-6-5-11(19)10-13(14)17-15(22)16(23)12-4-3-7-20-18(12)24-17/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 13-chloro-17-[2-(dimethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one?
13-chloro-17-[2-(dimethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one has a molecular weight of 357.87 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-17-[2-(dimethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one is sourced from PubChem (CID 155529623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).