19-bromo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-12-one

C21H13BrN2O — CID 19711264

IUPAC19-bromo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-12-one
SMILESO=C1NCc2c3c(c4[nH]c5ccccc5c4c21)Cc1ccc(Br)cc1-3
InChIInChI=1S/C21H13BrN2O/c22-11-6-5-10-7-14-17(13(10)8-11)15-9-23-21(25)19(15)18-12-3-1-2-4-16(12)24-20(14)18/h1-6,8,24H,7,9H2,(H,23,25)
InChIKeyZMWSBJQJLMMROW-UHFFFAOYSA-N
MW389.25 g/mol
LogP4.90
Rot. Bonds

About 19-bromo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-12-one

19-bromo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-12-one (PubChem CID 19711264) has the molecular formula C21H13BrN2O and a molecular weight of 389.25 g/mol. Its IUPAC name is 19-bromo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-12-one.

Molecular Properties

Compound Name19-bromo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-12-one
PubChem CID19711264
Molecular FormulaC21H13BrN2O
Molecular Weight389.25 g/mol
Exact Mass388.02
IUPAC Name19-bromo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-12-one
SMILESO=C1NCc2c3c(c4[nH]c5ccccc5c4c21)Cc1ccc(Br)cc1-3
InChIInChI=1S/C21H13BrN2O/c22-11-6-5-10-7-14-17(13(10)8-11)15-9-23-21(25)19(15)18-12-3-1-2-4-16(12)24-20(14)18/h1-6,8,24H,7,9H2,(H,23,25)
InChIKeyZMWSBJQJLMMROW-UHFFFAOYSA-N
XLogP4.90
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 19-bromo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-bromo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-12-one?
The IUPAC name of 19-bromo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-12-one (CID 19711264) is 19-bromo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-12-one.
What is the SMILES notation for 19-bromo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-12-one?
The canonical SMILES for 19-bromo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-12-one is O=C1NCc2c3c(c4[nH]c5ccccc5c4c21)Cc1ccc(Br)cc1-3.
What is the InChIKey of 19-bromo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-12-one?
The InChIKey is ZMWSBJQJLMMROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN2O/c22-11-6-5-10-7-14-17(13(10)8-11)15-9-23-21(25)19(15)18-12-3-1-2-4-16(12)24-20(14)18/h1-6,8,24H,7,9H2,(H,23,25).
What are the key properties of 19-bromo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-12-one?
19-bromo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-12-one has a molecular weight of 389.25 g/mol, XLogP of 4.90, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 19-bromo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-12-one is sourced from PubChem (CID 19711264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).