7-bromo-3,4-dihydro-2H-naphthalen-1-one;13-bromo-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine

C22H20Br2N2OS — CID 158561367

IUPAC7-bromo-3,4-dihydro-2H-naphthalen-1-one;13-bromo-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine
SMILESNc1nc2c(s1)-c1cc(Br)ccc1CCC2.O=C1CCCc2ccc(Br)cc21
InChIInChI=1S/C12H11BrN2S.C10H9BrO/c13-8-5-4-7-2-1-3-10-11(9(7)6-8)16-12(14)15-10;11-8-5-4-7-2-1-3-10(12)9(7)6-8/h4-6H,1-3H2,(H2,14,15);4-6H,1-3H2
InChIKeyHQXUIEZKUXGAAM-UHFFFAOYSA-N
MW520.29 g/mol
LogP6.61
Rot. Bonds

About 7-bromo-3,4-dihydro-2H-naphthalen-1-one;13-bromo-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine

7-bromo-3,4-dihydro-2H-naphthalen-1-one;13-bromo-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine (PubChem CID 158561367) has the molecular formula C22H20Br2N2OS and a molecular weight of 520.29 g/mol. Its IUPAC name is 7-bromo-3,4-dihydro-2H-naphthalen-1-one;13-bromo-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine.

Molecular Properties

Compound Name7-bromo-3,4-dihydro-2H-naphthalen-1-one;13-bromo-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine
PubChem CID158561367
Molecular FormulaC22H20Br2N2OS
Molecular Weight520.29 g/mol
Exact Mass517.97
IUPAC Name7-bromo-3,4-dihydro-2H-naphthalen-1-one;13-bromo-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine
SMILESNc1nc2c(s1)-c1cc(Br)ccc1CCC2.O=C1CCCc2ccc(Br)cc21
InChIInChI=1S/C12H11BrN2S.C10H9BrO/c13-8-5-4-7-2-1-3-10-11(9(7)6-8)16-12(14)15-10;11-8-5-4-7-2-1-3-10(12)9(7)6-8/h4-6H,1-3H2,(H2,14,15);4-6H,1-3H2
InChIKeyHQXUIEZKUXGAAM-UHFFFAOYSA-N
XLogP6.61
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.29
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-bromo-3,4-dihydro-2H-naphthalen-1-one;13-bromo-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine with MolForge

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Related Compounds

3-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;13-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine
CID 157372679
7-(4-amino-1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one
CID 163359622
7-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3,4-dihydro-2H-naphthalen-1-one
CID 4520936
2-amino-4,5-dihydrocyclopenta[d][1,3]thiazol-6-one
CID 11852658
3-bromo-6-methylidene-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 89239604
1-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;3-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;molecular bromine;6,7,8,9-tetrahydrobenzo[7]annulen-5-one;trichloroalumane
CID 161230880
3-bromo-7,8-dihydro-6H-quinolin-5-one
CID 67510937
ethane;7-hydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 54451343
7-trimethylstannyl-3,4-dihydro-2H-naphthalen-1-one
CID 15224570
3-bromo-5-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylic acid
CID 71060936
2,6-difluoro-N-(3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl)benzamide;3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine
CID 157144493
6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 158909517

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,4-dihydro-2H-naphthalen-1-one;13-bromo-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine?
The IUPAC name of 7-bromo-3,4-dihydro-2H-naphthalen-1-one;13-bromo-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine (CID 158561367) is 7-bromo-3,4-dihydro-2H-naphthalen-1-one;13-bromo-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine.
What is the SMILES notation for 7-bromo-3,4-dihydro-2H-naphthalen-1-one;13-bromo-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine?
The canonical SMILES for 7-bromo-3,4-dihydro-2H-naphthalen-1-one;13-bromo-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine is Nc1nc2c(s1)-c1cc(Br)ccc1CCC2.O=C1CCCc2ccc(Br)cc21.
What is the InChIKey of 7-bromo-3,4-dihydro-2H-naphthalen-1-one;13-bromo-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine?
The InChIKey is HQXUIEZKUXGAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2S.C10H9BrO/c13-8-5-4-7-2-1-3-10-11(9(7)6-8)16-12(14)15-10;11-8-5-4-7-2-1-3-10(12)9(7)6-8/h4-6H,1-3H2,(H2,14,15);4-6H,1-3H2.
What are the key properties of 7-bromo-3,4-dihydro-2H-naphthalen-1-one;13-bromo-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine?
7-bromo-3,4-dihydro-2H-naphthalen-1-one;13-bromo-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine has a molecular weight of 520.29 g/mol, XLogP of 6.61, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,4-dihydro-2H-naphthalen-1-one;13-bromo-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine is sourced from PubChem (CID 158561367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).