15-bromo-4-tert-butyl-8-ethynyl-16-methoxy-7,7-dimethyl-10-oxa-1,4-diazatricyclo[10.8.0.013,18]icosa-13,15,17-trien-3-one

C26H37BrN2O3 — CID 88972696

IUPAC15-bromo-4-tert-butyl-8-ethynyl-16-methoxy-7,7-dimethyl-10-oxa-1,4-diazatricyclo[10.8.0.013,18]icosa-13,15,17-trien-3-one
SMILESC#CC1COCC2c3cc(Br)c(OC)cc3CCN2CC(=O)N(C(C)(C)C)CCC1(C)C
InChIInChI=1S/C26H37BrN2O3/c1-8-19-16-32-17-22-20-14-21(27)23(31-7)13-18(20)9-11-28(22)15-24(30)29(25(2,3)4)12-10-26(19,5)6/h1,13-14,19,22H,9-12,15-17H2,2-7H3
InChIKeyLVIKVBZANSIPBO-UHFFFAOYSA-N
MW505.50 g/mol
LogP4.68
Rot. Bonds1

About 15-bromo-4-tert-butyl-8-ethynyl-16-methoxy-7,7-dimethyl-10-oxa-1,4-diazatricyclo[10.8.0.013,18]icosa-13,15,17-trien-3-one

15-bromo-4-tert-butyl-8-ethynyl-16-methoxy-7,7-dimethyl-10-oxa-1,4-diazatricyclo[10.8.0.013,18]icosa-13,15,17-trien-3-one (PubChem CID 88972696) has the molecular formula C26H37BrN2O3 and a molecular weight of 505.50 g/mol. Its IUPAC name is 15-bromo-4-tert-butyl-8-ethynyl-16-methoxy-7,7-dimethyl-10-oxa-1,4-diazatricyclo[10.8.0.013,18]icosa-13,15,17-trien-3-one.

Molecular Properties

Compound Name15-bromo-4-tert-butyl-8-ethynyl-16-methoxy-7,7-dimethyl-10-oxa-1,4-diazatricyclo[10.8.0.013,18]icosa-13,15,17-trien-3-one
PubChem CID88972696
Molecular FormulaC26H37BrN2O3
Molecular Weight505.50 g/mol
Exact Mass504.20
IUPAC Name15-bromo-4-tert-butyl-8-ethynyl-16-methoxy-7,7-dimethyl-10-oxa-1,4-diazatricyclo[10.8.0.013,18]icosa-13,15,17-trien-3-one
SMILESC#CC1COCC2c3cc(Br)c(OC)cc3CCN2CC(=O)N(C(C)(C)C)CCC1(C)C
InChIInChI=1S/C26H37BrN2O3/c1-8-19-16-32-17-22-20-14-21(27)23(31-7)13-18(20)9-11-28(22)15-24(30)29(25(2,3)4)12-10-26(19,5)6/h1,13-14,19,22H,9-12,15-17H2,2-7H3
InChIKeyLVIKVBZANSIPBO-UHFFFAOYSA-N
XLogP4.68
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 15-bromo-4-tert-butyl-8-ethynyl-16-methoxy-7,7-dimethyl-10-oxa-1,4-diazatricyclo[10.8.0.013,18]icosa-13,15,17-trien-3-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 7-bromo-2-[2-[tert-butyl-[3-[(Z)-5-(fluoroamino)-4-sulfanylpent-4-en-2-ynoxy]propyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 144127992
2-(7-bromo-1-(ethoxymethyl)-6-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)-N-tert-butyl-N-(3,3-dimethylhex-5-ynyl)acetamide
CID 58124836
Ethyl 7-bromo-2-(2-(tert-butyl(hex-5-ynyl)amino)-2-oxoacetyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 58124910
7-Bromo-2-(2-(tert-butyl-(3,3-dimethylhex-5-ynyl)amino)-2-oxoethyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 58124938
7-bromo-2-[2-[tert-butyl(pent-4-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 58124941
7-Bromo-2-(2-(tert-butyl(hex-5-ynyl)amino)-2-oxoacetyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 58124942
1,1-dimethylethyl-4-{[6-bromo-7-(methyloxy)-3,4-dihydro-1H-isochromen-1-yl]methyl}piperazine-1-carboxylate
CID 86647315
2-[7-bromo-1-(ethoxymethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butyl-N-(3,3-dimethylpentyl)acetamide
CID 123658437
ethyl 2-(7-bromo-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetate
CID 123715952
7-bromo-2-[2-[tert-butyl(3,3-dimethylpentyl)amino]-2-oxoethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 123773478

Frequently Asked Questions

What is the IUPAC name of 15-bromo-4-tert-butyl-8-ethynyl-16-methoxy-7,7-dimethyl-10-oxa-1,4-diazatricyclo[10.8.0.013,18]icosa-13,15,17-trien-3-one?
The IUPAC name of 15-bromo-4-tert-butyl-8-ethynyl-16-methoxy-7,7-dimethyl-10-oxa-1,4-diazatricyclo[10.8.0.013,18]icosa-13,15,17-trien-3-one (CID 88972696) is 15-bromo-4-tert-butyl-8-ethynyl-16-methoxy-7,7-dimethyl-10-oxa-1,4-diazatricyclo[10.8.0.013,18]icosa-13,15,17-trien-3-one.
What is the SMILES notation for 15-bromo-4-tert-butyl-8-ethynyl-16-methoxy-7,7-dimethyl-10-oxa-1,4-diazatricyclo[10.8.0.013,18]icosa-13,15,17-trien-3-one?
The canonical SMILES for 15-bromo-4-tert-butyl-8-ethynyl-16-methoxy-7,7-dimethyl-10-oxa-1,4-diazatricyclo[10.8.0.013,18]icosa-13,15,17-trien-3-one is C#CC1COCC2c3cc(Br)c(OC)cc3CCN2CC(=O)N(C(C)(C)C)CCC1(C)C.
What is the InChIKey of 15-bromo-4-tert-butyl-8-ethynyl-16-methoxy-7,7-dimethyl-10-oxa-1,4-diazatricyclo[10.8.0.013,18]icosa-13,15,17-trien-3-one?
The InChIKey is LVIKVBZANSIPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37BrN2O3/c1-8-19-16-32-17-22-20-14-21(27)23(31-7)13-18(20)9-11-28(22)15-24(30)29(25(2,3)4)12-10-26(19,5)6/h1,13-14,19,22H,9-12,15-17H2,2-7H3.
What are the key properties of 15-bromo-4-tert-butyl-8-ethynyl-16-methoxy-7,7-dimethyl-10-oxa-1,4-diazatricyclo[10.8.0.013,18]icosa-13,15,17-trien-3-one?
15-bromo-4-tert-butyl-8-ethynyl-16-methoxy-7,7-dimethyl-10-oxa-1,4-diazatricyclo[10.8.0.013,18]icosa-13,15,17-trien-3-one has a molecular weight of 505.50 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromo-4-tert-butyl-8-ethynyl-16-methoxy-7,7-dimethyl-10-oxa-1,4-diazatricyclo[10.8.0.013,18]icosa-13,15,17-trien-3-one is sourced from PubChem (CID 88972696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).