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

C35H33FN2O5S — CID 131978628

IUPAC12-(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
SMILESCOc1ccc2[nH]c3c(c2c1)CC1c2cc(OC)c(OCc4ccc(S(C)(=O)=O)cc4)cc2CCN1C3c1ccc(F)cc1
InChIInChI=1S/C35H33FN2O5S/c1-41-25-10-13-30-28(17-25)29-18-31-27-19-32(42-2)33(43-20-21-4-11-26(12-5-21)44(3,39)40)16-23(27)14-15-38(31)35(34(29)37-30)22-6-8-24(36)9-7-22/h4-13,16-17,19,31,35,37H,14-15,18,20H2,1-3H3
InChIKeyBEDDXSCSZPMEMV-UHFFFAOYSA-N
MW612.72 g/mol
LogP6.55
Rot. Bonds7

About 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

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 (PubChem CID 131978628) has the molecular formula C35H33FN2O5S and a molecular weight of 612.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-(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
PubChem CID131978628
Molecular FormulaC35H33FN2O5S
Molecular Weight612.72 g/mol
Exact Mass612.21
IUPAC Name12-(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
SMILESCOc1ccc2[nH]c3c(c2c1)CC1c2cc(OC)c(OCc4ccc(S(C)(=O)=O)cc4)cc2CCN1C3c1ccc(F)cc1
InChIInChI=1S/C35H33FN2O5S/c1-41-25-10-13-30-28(17-25)29-18-31-27-19-32(42-2)33(43-20-21-4-11-26(12-5-21)44(3,39)40)16-23(27)14-15-38(31)35(34(29)37-30)22-6-8-24(36)9-7-22/h4-13,16-17,19,31,35,37H,14-15,18,20H2,1-3H3
InChIKeyBEDDXSCSZPMEMV-UHFFFAOYSA-N
XLogP6.55
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.72
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
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
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
6,18-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
(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
(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
6,19-dimethoxy-18-[[4-(trifluoromethyl)phenyl]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 131978869
CID 159579297
CID 159579297
14-ethenyl-11-(4-fluorophenyl)-5-methoxy-15-[(Z)-prop-1-enyl]-4-[(4-pyrazol-1-ylphenyl)methoxy]-10,13-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),14-pentaene
CID 137467135

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2[nH]c3c(c2c1)CC1c2cc(OC)c(OCc4ccc(S(C)(=O)=O)cc4)cc2CCN1C3c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is BEDDXSCSZPMEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN2O5S/c1-41-25-10-13-30-28(17-25)29-18-31-27-19-32(42-2)33(43-20-21-4-11-26(12-5-21)44(3,39)40)16-23(27)14-15-38(31)35(34(29)37-30)22-6-8-24(36)9-7-22/h4-13,16-17,19,31,35,37H,14-15,18,20H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 612.72 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131978628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).