[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

C29H31FN2O3 — CID 138751773

IUPAC[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
SMILESC=C/C=C\C=C(/C)COc1cc2c(cc1OC)C1Cc3c(n(CO)c4cccc(F)c34)CN1CC2
InChIInChI=1S/C29H31FN2O3/c1-4-5-6-8-19(2)17-35-28-13-20-11-12-31-16-26-22(14-25(31)21(20)15-27(28)34-3)29-23(30)9-7-10-24(29)32(26)18-33/h4-10,13,15,25,33H,1,11-12,14,16-18H2,2-3H3/b6-5-,19-8+
InChIKeyCCIUZYAJLYVDNH-PWOUCLHYSA-N
MW474.58 g/mol
LogP5.46
Rot. Bonds7

About [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

[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 (PubChem CID 138751773) has the molecular formula C29H31FN2O3 and a molecular weight of 474.58 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID138751773
Molecular FormulaC29H31FN2O3
Molecular Weight474.58 g/mol
Exact Mass474.23
IUPAC Name[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
SMILESC=C/C=C\C=C(/C)COc1cc2c(cc1OC)C1Cc3c(n(CO)c4cccc(F)c34)CN1CC2
InChIInChI=1S/C29H31FN2O3/c1-4-5-6-8-19(2)17-35-28-13-20-11-12-31-16-26-22(14-25(31)21(20)15-27(28)34-3)29-23(30)9-7-10-24(29)32(26)18-33/h4-10,13,15,25,33H,1,11-12,14,16-18H2,2-3H3/b6-5-,19-8+
InChIKeyCCIUZYAJLYVDNH-PWOUCLHYSA-N
XLogP5.46
TPSA46.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[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
[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
[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
(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-[(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
(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
(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
CID 46185069
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
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 134146205

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C/C=C\C=C(/C)COc1cc2c(cc1OC)C1Cc3c(n(CO)c4cccc(F)c34)CN1CC2.
What is the InChIKey of [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?
The InChIKey is CCIUZYAJLYVDNH-PWOUCLHYSA-N. The full InChI is InChI=1S/C29H31FN2O3/c1-4-5-6-8-19(2)17-35-28-13-20-11-12-31-16-26-22(14-25(31)21(20)15-27(28)34-3)29-23(30)9-7-10-24(29)32(26)18-33/h4-10,13,15,25,33H,1,11-12,14,16-18H2,2-3H3/b6-5-,19-8+.
What are the key properties of [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?
[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 has a molecular weight of 474.58 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 138751773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).