15-bromo-4-tert-butyl-16-methoxy-11-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one

C26H30BrN3O2S — CID 66919875

IUPAC15-bromo-4-tert-butyl-16-methoxy-11-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one
SMILESCOc1cc2c(cc1Br)-c1c(-c3cncs3)c3c(n1CC2)C(=O)N(C(C)(C)C)CCCCC3
InChIInChI=1S/C26H30BrN3O2S/c1-26(2,3)30-10-7-5-6-8-17-22(21-14-28-15-33-21)23-18-13-19(27)20(32-4)12-16(18)9-11-29(23)24(17)25(30)31/h12-15H,5-11H2,1-4H3
InChIKeyKJOTYIVZJFUMOA-UHFFFAOYSA-N
MW528.52 g/mol
LogP6.57
Rot. Bonds2

About 15-bromo-4-tert-butyl-16-methoxy-11-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one

15-bromo-4-tert-butyl-16-methoxy-11-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one (PubChem CID 66919875) has the molecular formula C26H30BrN3O2S and a molecular weight of 528.52 g/mol. Its IUPAC name is 15-bromo-4-tert-butyl-16-methoxy-11-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one.

Molecular Properties

Compound Name15-bromo-4-tert-butyl-16-methoxy-11-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one
PubChem CID66919875
Molecular FormulaC26H30BrN3O2S
Molecular Weight528.52 g/mol
Exact Mass527.12
IUPAC Name15-bromo-4-tert-butyl-16-methoxy-11-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one
SMILESCOc1cc2c(cc1Br)-c1c(-c3cncs3)c3c(n1CC2)C(=O)N(C(C)(C)C)CCCCC3
InChIInChI=1S/C26H30BrN3O2S/c1-26(2,3)30-10-7-5-6-8-17-22(21-14-28-15-33-21)23-18-13-19(27)20(32-4)12-16(18)9-11-29(23)24(17)25(30)31/h12-15H,5-11H2,1-4H3
InChIKeyKJOTYIVZJFUMOA-UHFFFAOYSA-N
XLogP6.57
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.52
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15-bromo-4-tert-butyl-16-methoxy-11-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one with MolForge

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Related Compounds

10,14-dibromo-4-tert-butyl-15-methoxy-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one
CID 58124858
13-tert-butyl-5-methoxy-4-(1-methylpyrazol-3-yl)-18-thiophen-2-yl-10,13-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(18),2,4,6,11(17)-pentaen-12-one
CID 118305867
N-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2-chloroacetamide
CID 58124891
13-tert-butyl-5-methoxy-4-(morpholine-4-carbonyl)-18-thiophen-2-yl-10,13-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(18),2,4,6,11(17)-pentaen-12-one
CID 50906140
ethyl 5-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 123513313
4-tert-butyl-15-methoxy-N-(2-morpholin-4-ylethyl)-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaene-14-carboxamide
CID 66919918
14-bromo-15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one
CID 58124918
9-bromo-1-tert-butyl-8-methoxy-5,6-dihydroimidazo[5,1-a]isoquinoline
CID 59626650
tert-butyl 15-bromo-16-methoxy-5-propan-2-yl-11-thiophen-2-yl-4-oxa-1,5,8-triazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene-8-carboxylate
CID 88972701
11,15-dibromo-5-tert-butyl-16-methoxy-8,8-dimethyl-4-oxa-1,5-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene
CID 88972697
15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-14-pyridin-3-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one
CID 66919835
9-bromo-N,1-ditert-butyl-8-methoxy-N-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide;N-propan-2-ylpropan-2-amine
CID 159596737

Frequently Asked Questions

What is the IUPAC name of 15-bromo-4-tert-butyl-16-methoxy-11-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one?
The IUPAC name of 15-bromo-4-tert-butyl-16-methoxy-11-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one (CID 66919875) is 15-bromo-4-tert-butyl-16-methoxy-11-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one.
What is the SMILES notation for 15-bromo-4-tert-butyl-16-methoxy-11-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one?
The canonical SMILES for 15-bromo-4-tert-butyl-16-methoxy-11-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one is COc1cc2c(cc1Br)-c1c(-c3cncs3)c3c(n1CC2)C(=O)N(C(C)(C)C)CCCCC3.
What is the InChIKey of 15-bromo-4-tert-butyl-16-methoxy-11-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one?
The InChIKey is KJOTYIVZJFUMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN3O2S/c1-26(2,3)30-10-7-5-6-8-17-22(21-14-28-15-33-21)23-18-13-19(27)20(32-4)12-16(18)9-11-29(23)24(17)25(30)31/h12-15H,5-11H2,1-4H3.
What are the key properties of 15-bromo-4-tert-butyl-16-methoxy-11-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one?
15-bromo-4-tert-butyl-16-methoxy-11-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one has a molecular weight of 528.52 g/mol, XLogP of 6.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromo-4-tert-butyl-16-methoxy-11-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one is sourced from PubChem (CID 66919875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).