16-(3-bromophenyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one

C19H14BrN3O — CID 139214968

IUPAC16-(3-bromophenyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one
SMILESO=C1CCC2=C1C(c1cccc(Br)c1)c1c(ccc3[nH]ncc13)N2
InChIInChI=1S/C19H14BrN3O/c20-11-3-1-2-10(8-11)17-18-12-9-21-23-13(12)4-5-14(18)22-15-6-7-16(24)19(15)17/h1-5,8-9,17,22H,6-7H2,(H,21,23)
InChIKeyMGDQYYZWPOIDSS-UHFFFAOYSA-N
MW380.25 g/mol
LogP4.50
Rot. Bonds1

About 16-(3-bromophenyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one

16-(3-bromophenyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one (PubChem CID 139214968) has the molecular formula C19H14BrN3O and a molecular weight of 380.25 g/mol. Its IUPAC name is 16-(3-bromophenyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one.

Molecular Properties

Compound Name16-(3-bromophenyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one
PubChem CID139214968
Molecular FormulaC19H14BrN3O
Molecular Weight380.25 g/mol
Exact Mass379.03
IUPAC Name16-(3-bromophenyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one
SMILESO=C1CCC2=C1C(c1cccc(Br)c1)c1c(ccc3[nH]ncc13)N2
InChIInChI=1S/C19H14BrN3O/c20-11-3-1-2-10(8-11)17-18-12-9-21-23-13(12)4-5-14(18)22-15-6-7-16(24)19(15)17/h1-5,8-9,17,22H,6-7H2,(H,21,23)
InChIKeyMGDQYYZWPOIDSS-UHFFFAOYSA-N
XLogP4.50
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 16-(3-bromophenyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one with MolForge

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Related Compounds

11-(3,5-dichlorophenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one
CID 164576302
11-(3-bromophenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-imidazo[4,5-a]acridin-10-one
CID 177498923
16-(3,4-dimethylphenyl)-3,4,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one
CID 139214982
(4S,7S)-4-(3-bromophenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911199
(9S)-9-(3-bromophenyl)-6,7-dimethoxy-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 27879353
9-(4-bromophenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione
CID 45258395
2-(3-bromophenyl)-5,6,12,20-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one
CID 137081769
12-(4-bromophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
CID 16761488
9-(3-bromophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 11486225
11-(4-methylphenyl)-7,8,9,11-tetrahydrocyclopenta[b][4,7]phenanthrolin-10-one
CID 71518099
(4S)-4-(3-bromophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548447
(12R)-12-pyridin-3-yl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
CID 714131

Frequently Asked Questions

What is the IUPAC name of 16-(3-bromophenyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one?
The IUPAC name of 16-(3-bromophenyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one (CID 139214968) is 16-(3-bromophenyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one.
What is the SMILES notation for 16-(3-bromophenyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one?
The canonical SMILES for 16-(3-bromophenyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one is O=C1CCC2=C1C(c1cccc(Br)c1)c1c(ccc3[nH]ncc13)N2.
What is the InChIKey of 16-(3-bromophenyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one?
The InChIKey is MGDQYYZWPOIDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O/c20-11-3-1-2-10(8-11)17-18-12-9-21-23-13(12)4-5-14(18)22-15-6-7-16(24)19(15)17/h1-5,8-9,17,22H,6-7H2,(H,21,23).
What are the key properties of 16-(3-bromophenyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one?
16-(3-bromophenyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one has a molecular weight of 380.25 g/mol, XLogP of 4.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(3-bromophenyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one is sourced from PubChem (CID 139214968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).