17-bromo-6-naphthalen-2-yl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one

C28H15BrN2O — CID 71114174

IUPAC17-bromo-6-naphthalen-2-yl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one
SMILESO=c1c2cccc3c(Br)ccc(c32)c2nc3cc(-c4ccc5ccccc5c4)ccc3n12
InChIInChI=1S/C28H15BrN2O/c29-23-12-11-21-26-20(23)6-3-7-22(26)28(32)31-25-13-10-19(15-24(25)30-27(21)31)18-9-8-16-4-1-2-5-17(16)14-18/h1-15H
InChIKeyFLZSLIUVMJOKIR-UHFFFAOYSA-N
MW475.35 g/mol
LogP7.17
Rot. Bonds1

About 17-bromo-6-naphthalen-2-yl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one

17-bromo-6-naphthalen-2-yl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one (PubChem CID 71114174) has the molecular formula C28H15BrN2O and a molecular weight of 475.35 g/mol. Its IUPAC name is 17-bromo-6-naphthalen-2-yl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one.

Molecular Properties

Compound Name17-bromo-6-naphthalen-2-yl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one
PubChem CID71114174
Molecular FormulaC28H15BrN2O
Molecular Weight475.35 g/mol
Exact Mass474.04
IUPAC Name17-bromo-6-naphthalen-2-yl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one
SMILESO=c1c2cccc3c(Br)ccc(c32)c2nc3cc(-c4ccc5ccccc5c4)ccc3n12
InChIInChI=1S/C28H15BrN2O/c29-23-12-11-21-26-20(23)6-3-7-22(26)28(32)31-25-13-10-19(15-24(25)30-27(21)31)18-9-8-16-4-1-2-5-17(16)14-18/h1-15H
InChIKeyFLZSLIUVMJOKIR-UHFFFAOYSA-N
XLogP7.17
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.35
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 17-bromo-6-naphthalen-2-yl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one with MolForge

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Related Compounds

15-bromo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one
CID 71114172
6,14-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one
CID 71113630
18-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
CID 58038042
15-bromo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one;17-bromo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one;17-bromo-6,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 159891497
6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one
CID 759426
14-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 89391817
17-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 141341157
15-amino-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
CID 3512510
11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbaldehyde
CID 88895903
21,40-dibromo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(37),2(40),3(19),4(16),5(39),6,8,10,12,17,20,22,24,26,28,30,34(38),35-octadecaene-15,33-dione
CID 25007098
6-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11,13,15,18,20,22,24-dodecaene
CID 58281866
6-methyl-17-(methylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one
CID 71052683

Frequently Asked Questions

What is the IUPAC name of 17-bromo-6-naphthalen-2-yl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one?
The IUPAC name of 17-bromo-6-naphthalen-2-yl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one (CID 71114174) is 17-bromo-6-naphthalen-2-yl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one.
What is the SMILES notation for 17-bromo-6-naphthalen-2-yl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one?
The canonical SMILES for 17-bromo-6-naphthalen-2-yl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one is O=c1c2cccc3c(Br)ccc(c32)c2nc3cc(-c4ccc5ccccc5c4)ccc3n12.
What is the InChIKey of 17-bromo-6-naphthalen-2-yl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one?
The InChIKey is FLZSLIUVMJOKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15BrN2O/c29-23-12-11-21-26-20(23)6-3-7-22(26)28(32)31-25-13-10-19(15-24(25)30-27(21)31)18-9-8-16-4-1-2-5-17(16)14-18/h1-15H.
What are the key properties of 17-bromo-6-naphthalen-2-yl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one?
17-bromo-6-naphthalen-2-yl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one has a molecular weight of 475.35 g/mol, XLogP of 7.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-bromo-6-naphthalen-2-yl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one is sourced from PubChem (CID 71114174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).