15-bromo-16-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one

C22H28BrN3O3S — CID 1112372

IUPAC15-bromo-16-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one
SMILESCC(C)(C)NC[C@H](O)COc1c(Br)ccc2c1sc1nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C22H28BrN3O3S/c1-22(2,3)24-11-13(27)12-29-18-15(23)9-8-14-17-20(30-19(14)18)25-16-7-5-4-6-10-26(16)21(17)28/h8-9,13,24,27H,4-7,10-12H2,1-3H3/t13-/m0/s1
InChIKeyZAARFZYOQXXPIJ-ZDUSSCGKSA-N
MW494.46 g/mol
LogP4.23
Rot. Bonds5

About 15-bromo-16-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one

15-bromo-16-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one (PubChem CID 1112372) has the molecular formula C22H28BrN3O3S and a molecular weight of 494.46 g/mol. Its IUPAC name is 15-bromo-16-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one.

Molecular Properties

Compound Name15-bromo-16-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one
PubChem CID1112372
Molecular FormulaC22H28BrN3O3S
Molecular Weight494.46 g/mol
Exact Mass493.10
IUPAC Name15-bromo-16-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one
SMILESCC(C)(C)NC[C@H](O)COc1c(Br)ccc2c1sc1nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C22H28BrN3O3S/c1-22(2,3)24-11-13(27)12-29-18-15(23)9-8-14-17-20(30-19(14)18)25-16-7-5-4-6-10-26(16)21(17)28/h8-9,13,24,27H,4-7,10-12H2,1-3H3/t13-/m0/s1
InChIKeyZAARFZYOQXXPIJ-ZDUSSCGKSA-N
XLogP4.23
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 15-bromo-16-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-bromo-16-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one?
The IUPAC name of 15-bromo-16-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one (CID 1112372) is 15-bromo-16-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one.
What is the SMILES notation for 15-bromo-16-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one?
The canonical SMILES for 15-bromo-16-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one is CC(C)(C)NC[C@H](O)COc1c(Br)ccc2c1sc1nc3n(c(=O)c12)CCCCC3.
What is the InChIKey of 15-bromo-16-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one?
The InChIKey is ZAARFZYOQXXPIJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H28BrN3O3S/c1-22(2,3)24-11-13(27)12-29-18-15(23)9-8-14-17-20(30-19(14)18)25-16-7-5-4-6-10-26(16)21(17)28/h8-9,13,24,27H,4-7,10-12H2,1-3H3/t13-/m0/s1.
What are the key properties of 15-bromo-16-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one?
15-bromo-16-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one has a molecular weight of 494.46 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromo-16-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one is sourced from PubChem (CID 1112372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).