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

C22H26Br2N2O2 — CID 58124858

IUPAC10,14-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
SMILESCOc1cc2c(cc1Br)-c1c(Br)c3c(n1CC2)C(=O)N(C(C)(C)C)CCCC3
InChIInChI=1S/C22H26Br2N2O2/c1-22(2,3)26-9-6-5-7-14-18(24)19-15-12-16(23)17(28-4)11-13(15)8-10-25(19)20(14)21(26)27/h11-12H,5-10H2,1-4H3
InChIKeyVZDSFNGCHALSDZ-UHFFFAOYSA-N
MW510.27 g/mol
LogP5.82
Rot. Bonds1

About 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

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 (PubChem CID 58124858) has the molecular formula C22H26Br2N2O2 and a molecular weight of 510.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10,14-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
PubChem CID58124858
Molecular FormulaC22H26Br2N2O2
Molecular Weight510.27 g/mol
Exact Mass508.04
IUPAC Name10,14-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
SMILESCOc1cc2c(cc1Br)-c1c(Br)c3c(n1CC2)C(=O)N(C(C)(C)C)CCCC3
InChIInChI=1S/C22H26Br2N2O2/c1-22(2,3)26-9-6-5-7-14-18(24)19-15-12-16(23)17(28-4)11-13(15)8-10-25(19)20(14)21(26)27/h11-12H,5-10H2,1-4H3
InChIKeyVZDSFNGCHALSDZ-UHFFFAOYSA-N
XLogP5.82
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.27
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
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-(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
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
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
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
9-bromo-1-tert-butyl-8-methoxy-5,6-dihydroimidazo[5,1-a]isoquinoline
CID 59626650
2-tert-butyl-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 90292174
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
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
8-bromo-1-(2-chlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carboxylic acid
CID 58124976

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1Br)-c1c(Br)c3c(n1CC2)C(=O)N(C(C)(C)C)CCCC3.
What is the InChIKey of 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?
The InChIKey is VZDSFNGCHALSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Br2N2O2/c1-22(2,3)26-9-6-5-7-14-18(24)19-15-12-16(23)17(28-4)11-13(15)8-10-25(19)20(14)21(26)27/h11-12H,5-10H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 510.27 g/mol, XLogP of 5.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58124858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).