6-bromo-12-(4-fluorophenyl)-19-methoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene

C33H28BrFN2O2 — CID 131978798

IUPAC6-bromo-12-(4-fluorophenyl)-19-methoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
SMILESCOc1cc2c(cc1OCc1ccccc1)CCN1C2Cc2c([nH]c3ccc(Br)cc23)C1c1ccc(F)cc1
InChIInChI=1S/C33H28BrFN2O2/c1-38-30-18-25-22(15-31(30)39-19-20-5-3-2-4-6-20)13-14-37-29(25)17-27-26-16-23(34)9-12-28(26)36-32(27)33(37)21-7-10-24(35)11-8-21/h2-12,15-16,18,29,33,36H,13-14,17,19H2,1H3
InChIKeyBKDIOBBVUQNAJZ-UHFFFAOYSA-N
MW583.50 g/mol
LogP7.90
Rot. Bonds5

About 6-bromo-12-(4-fluorophenyl)-19-methoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene

6-bromo-12-(4-fluorophenyl)-19-methoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene (PubChem CID 131978798) has the molecular formula C33H28BrFN2O2 and a molecular weight of 583.50 g/mol. Its IUPAC name is 6-bromo-12-(4-fluorophenyl)-19-methoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene.

Molecular Properties

Compound Name6-bromo-12-(4-fluorophenyl)-19-methoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
PubChem CID131978798
Molecular FormulaC33H28BrFN2O2
Molecular Weight583.50 g/mol
Exact Mass582.13
IUPAC Name6-bromo-12-(4-fluorophenyl)-19-methoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
SMILESCOc1cc2c(cc1OCc1ccccc1)CCN1C2Cc2c([nH]c3ccc(Br)cc23)C1c1ccc(F)cc1
InChIInChI=1S/C33H28BrFN2O2/c1-38-30-18-25-22(15-31(30)39-19-20-5-3-2-4-6-20)13-14-37-29(25)17-27-26-16-23(34)9-12-28(26)36-32(27)33(37)21-7-10-24(35)11-8-21/h2-12,15-16,18,29,33,36H,13-14,17,19H2,1H3
InChIKeyBKDIOBBVUQNAJZ-UHFFFAOYSA-N
XLogP7.90
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.50
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

12-(4-fluorophenyl)-6,19-dimethoxy-18-[(3-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978790
12-(4-fluorophenyl)-6,18-dimethoxy-19-[(3-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978481
CID 160965577
CID 160965577
(1S)-12-(4-fluorophenyl)-18,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene
CID 147615918
12-(4-fluorophenyl)-6,19-dimethoxy-18-[(4-methylsulfonylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978628
CID 159579297
CID 159579297
6,18-dimethoxy-19-phenylmethoxy-12-(1H-pyrrol-2-yl)-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978629
CID 159404668
CID 159404668
CID 159334085
CID 159334085
12-(4-fluorophenyl)-6,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene
CID 145375342
6-ethyl-19-methoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978765
(12S)-12-(4-fluorophenyl)-19-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaene
CID 141353710

Frequently Asked Questions

What is the IUPAC name of 6-bromo-12-(4-fluorophenyl)-19-methoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene?
The IUPAC name of 6-bromo-12-(4-fluorophenyl)-19-methoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene (CID 131978798) is 6-bromo-12-(4-fluorophenyl)-19-methoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene.
What is the SMILES notation for 6-bromo-12-(4-fluorophenyl)-19-methoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene?
The canonical SMILES for 6-bromo-12-(4-fluorophenyl)-19-methoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene is COc1cc2c(cc1OCc1ccccc1)CCN1C2Cc2c([nH]c3ccc(Br)cc23)C1c1ccc(F)cc1.
What is the InChIKey of 6-bromo-12-(4-fluorophenyl)-19-methoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene?
The InChIKey is BKDIOBBVUQNAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BrFN2O2/c1-38-30-18-25-22(15-31(30)39-19-20-5-3-2-4-6-20)13-14-37-29(25)17-27-26-16-23(34)9-12-28(26)36-32(27)33(37)21-7-10-24(35)11-8-21/h2-12,15-16,18,29,33,36H,13-14,17,19H2,1H3.
What are the key properties of 6-bromo-12-(4-fluorophenyl)-19-methoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene?
6-bromo-12-(4-fluorophenyl)-19-methoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene has a molecular weight of 583.50 g/mol, XLogP of 7.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-12-(4-fluorophenyl)-19-methoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene is sourced from PubChem (CID 131978798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).