[18-methoxy-19-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol

C28H25F3N2O3 — CID 131978837

IUPAC[18-methoxy-19-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol
SMILESCOc1cc2c(cc1OCc1cc(F)c(F)c(F)c1)C1Cc3c(n(CO)c4ccccc34)CN1CC2
InChIInChI=1S/C28H25F3N2O3/c1-35-26-10-17-6-7-32-13-25-20(18-4-2-3-5-23(18)33(25)15-34)11-24(32)19(17)12-27(26)36-14-16-8-21(29)28(31)22(30)9-16/h2-5,8-10,12,24,34H,6-7,11,13-15H2,1H3
InChIKeyONQSQRVNUKXQCR-UHFFFAOYSA-N
MW494.51 g/mol
LogP5.25
Rot. Bonds5

About [18-methoxy-19-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol

[18-methoxy-19-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol (PubChem CID 131978837) has the molecular formula C28H25F3N2O3 and a molecular weight of 494.51 g/mol. Its IUPAC name is [18-methoxy-19-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol.

Molecular Properties

Compound Name[18-methoxy-19-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol
PubChem CID131978837
Molecular FormulaC28H25F3N2O3
Molecular Weight494.51 g/mol
Exact Mass494.18
IUPAC Name[18-methoxy-19-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol
SMILESCOc1cc2c(cc1OCc1cc(F)c(F)c(F)c1)C1Cc3c(n(CO)c4ccccc34)CN1CC2
InChIInChI=1S/C28H25F3N2O3/c1-35-26-10-17-6-7-32-13-25-20(18-4-2-3-5-23(18)33(25)15-34)11-24(32)19(17)12-27(26)36-14-16-8-21(29)28(31)22(30)9-16/h2-5,8-10,12,24,34H,6-7,11,13-15H2,1H3
InChIKeyONQSQRVNUKXQCR-UHFFFAOYSA-N
XLogP5.25
TPSA46.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [18-methoxy-19-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol 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

[6,19-dimethoxy-18-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol
CID 131978528
[19-methoxy-18-[(4-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol
CID 131978694
[19-[(4-bromophenyl)methoxy]-18-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol;methane
CID 159900866
[19-[(3,5-difluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaen-10-yl]methanol
CID 145375378
[6,18-dimethoxy-19-[(2-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol
CID 131978577
1-fluoro-4-(methoxymethyl)benzene;(19-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaen-10-yl)methanol
CID 145375359
(18-butoxy-6,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl)methanol
CID 131978788
(6,18-dimethoxy-19-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl)methyl 4-fluorobenzoate
CID 131978563
10-[(4-fluorophenyl)sulfanyloxymethyl]-6,18-dimethoxy-19-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 145375381
(13aR)-3,11-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol
CID 129027030
[5-fluoro-19-methoxy-18-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol
CID 138751773
5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17,19,21-heptaen-16-ylmethanol
CID 131978736

Frequently Asked Questions

What is the IUPAC name of [18-methoxy-19-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol?
The IUPAC name of [18-methoxy-19-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol (CID 131978837) is [18-methoxy-19-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol.
What is the SMILES notation for [18-methoxy-19-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol?
The canonical SMILES for [18-methoxy-19-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol is COc1cc2c(cc1OCc1cc(F)c(F)c(F)c1)C1Cc3c(n(CO)c4ccccc34)CN1CC2.
What is the InChIKey of [18-methoxy-19-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol?
The InChIKey is ONQSQRVNUKXQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O3/c1-35-26-10-17-6-7-32-13-25-20(18-4-2-3-5-23(18)33(25)15-34)11-24(32)19(17)12-27(26)36-14-16-8-21(29)28(31)22(30)9-16/h2-5,8-10,12,24,34H,6-7,11,13-15H2,1H3.
What are the key properties of [18-methoxy-19-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol?
[18-methoxy-19-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol has a molecular weight of 494.51 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [18-methoxy-19-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol is sourced from PubChem (CID 131978837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).