4-(2-bromophenyl)-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene

C22H19BrN2O — CID 11429687

IUPAC4-(2-bromophenyl)-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene
SMILESCC1(C)CCc2c(c3ccccc3c3[nH]c(-c4ccccc4Br)nc23)O1
InChIInChI=1S/C22H19BrN2O/c1-22(2)12-11-16-19-18(13-7-3-4-8-14(13)20(16)26-22)24-21(25-19)15-9-5-6-10-17(15)23/h3-10H,11-12H2,1-2H3,(H,24,25)
InChIKeyQKRNKYLBPULTAX-UHFFFAOYSA-N
MW407.31 g/mol
LogP6.25
Rot. Bonds1

About 4-(2-bromophenyl)-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene

4-(2-bromophenyl)-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene (PubChem CID 11429687) has the molecular formula C22H19BrN2O and a molecular weight of 407.31 g/mol. Its IUPAC name is 4-(2-bromophenyl)-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene.

Molecular Properties

Compound Name4-(2-bromophenyl)-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene
PubChem CID11429687
Molecular FormulaC22H19BrN2O
Molecular Weight407.31 g/mol
Exact Mass406.07
IUPAC Name4-(2-bromophenyl)-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene
SMILESCC1(C)CCc2c(c3ccccc3c3[nH]c(-c4ccccc4Br)nc23)O1
InChIInChI=1S/C22H19BrN2O/c1-22(2)12-11-16-19-18(13-7-3-4-8-14(13)20(16)26-22)24-21(25-19)15-9-5-6-10-17(15)23/h3-10H,11-12H2,1-2H3,(H,24,25)
InChIKeyQKRNKYLBPULTAX-UHFFFAOYSA-N
XLogP6.25
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.31
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(2-bromophenyl)-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene?
The IUPAC name of 4-(2-bromophenyl)-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene (CID 11429687) is 4-(2-bromophenyl)-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene.
What is the SMILES notation for 4-(2-bromophenyl)-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene?
The canonical SMILES for 4-(2-bromophenyl)-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene is CC1(C)CCc2c(c3ccccc3c3[nH]c(-c4ccccc4Br)nc23)O1.
What is the InChIKey of 4-(2-bromophenyl)-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene?
The InChIKey is QKRNKYLBPULTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O/c1-22(2)12-11-16-19-18(13-7-3-4-8-14(13)20(16)26-22)24-21(25-19)15-9-5-6-10-17(15)23/h3-10H,11-12H2,1-2H3,(H,24,25).
What are the key properties of 4-(2-bromophenyl)-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene?
4-(2-bromophenyl)-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene has a molecular weight of 407.31 g/mol, XLogP of 6.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene is sourced from PubChem (CID 11429687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).