1-(15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-3-phenylpropan-1-one

C21H16BrN5O — CID 11626216

IUPAC1-(15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)c1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2
InChIInChI=1S/C21H16BrN5O/c22-15-7-8-17-16(10-15)21-23-12-25-27(21)11-18-20(24-13-26(17)18)19(28)9-6-14-4-2-1-3-5-14/h1-5,7-8,10,12-13H,6,9,11H2
InChIKeyWJSSMFJSTWAKAP-UHFFFAOYSA-N
MW434.30 g/mol
LogP4.07
Rot. Bonds4

About 1-(15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-3-phenylpropan-1-one

1-(15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-3-phenylpropan-1-one (PubChem CID 11626216) has the molecular formula C21H16BrN5O and a molecular weight of 434.30 g/mol. Its IUPAC name is 1-(15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-(15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-3-phenylpropan-1-one
PubChem CID11626216
Molecular FormulaC21H16BrN5O
Molecular Weight434.30 g/mol
Exact Mass433.05
IUPAC Name1-(15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)c1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2
InChIInChI=1S/C21H16BrN5O/c22-15-7-8-17-16(10-15)21-23-12-25-27(21)11-18-20(24-13-26(17)18)19(28)9-6-14-4-2-1-3-5-14/h1-5,7-8,10,12-13H,6,9,11H2
InChIKeyWJSSMFJSTWAKAP-UHFFFAOYSA-N
XLogP4.07
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.30
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-3-phenylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 8-bromo-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 10737466
15-chloro-5-propyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 11493152
15-chloro-5-ethylsulfonyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 46882150
1-(6-bromonaphthalen-2-yl)-3-phenylpropan-1-one
CID 114962828
1-(4-bromo-2,6-dimethylphenyl)-3-phenylpropan-1-one
CID 146011150
15-bromo-10-(cyclopropylmethyl)-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 46882400
1-(15-bromo-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)cyclopropan-1-ol
CID 67548851
1-(5-bromo-1-methylindol-2-yl)-3-phenylpropan-1-one
CID 155205410
9-O-benzyl 5-O-ethyl 16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5,9-dicarboxylate
CID 118178263
1-(1-methylindazol-3-yl)-3-phenylpropan-1-one
CID 103123981
ethyl 8-amino-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 11771025
1-[8-methoxy-6-[2-(phenoxymethylamino)hydrazinyl]-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]propan-1-one
CID 166956321

Frequently Asked Questions

What is the IUPAC name of 1-(15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-3-phenylpropan-1-one?
The IUPAC name of 1-(15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-3-phenylpropan-1-one (CID 11626216) is 1-(15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-3-phenylpropan-1-one.
What is the SMILES notation for 1-(15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-3-phenylpropan-1-one?
The canonical SMILES for 1-(15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-3-phenylpropan-1-one is O=C(CCc1ccccc1)c1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2.
What is the InChIKey of 1-(15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-3-phenylpropan-1-one?
The InChIKey is WJSSMFJSTWAKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN5O/c22-15-7-8-17-16(10-15)21-23-12-25-27(21)11-18-20(24-13-26(17)18)19(28)9-6-14-4-2-1-3-5-14/h1-5,7-8,10,12-13H,6,9,11H2.
What are the key properties of 1-(15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-3-phenylpropan-1-one?
1-(15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-3-phenylpropan-1-one has a molecular weight of 434.30 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 11626216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).