(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

C26H23FN2O — CID 141353710

IUPAC(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
SMILESCOc1ccc2c(c1)C1Cc3c([nH]c4ccccc34)[C@H](c3ccc(F)cc3)N1CC2
InChIInChI=1S/C26H23FN2O/c1-30-19-11-8-16-12-13-29-24(21(16)14-19)15-22-20-4-2-3-5-23(20)28-25(22)26(29)17-6-9-18(27)10-7-17/h2-11,14,24,26,28H,12-13,15H2,1H3/t24?,26-/m0/s1
InChIKeyFXXUCPZQVUSXCW-JKGBFCRXSA-N
MW398.48 g/mol
LogP5.56
Rot. Bonds2

About (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

(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 (PubChem CID 141353710) has the molecular formula C26H23FN2O and a molecular weight of 398.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID141353710
Molecular FormulaC26H23FN2O
Molecular Weight398.48 g/mol
Exact Mass398.18
IUPAC Name(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
SMILESCOc1ccc2c(c1)C1Cc3c([nH]c4ccccc34)[C@H](c3ccc(F)cc3)N1CC2
InChIInChI=1S/C26H23FN2O/c1-30-19-11-8-16-12-13-29-24(21(16)14-19)15-22-20-4-2-3-5-23(20)28-25(22)26(29)17-6-9-18(27)10-7-17/h2-11,14,24,26,28H,12-13,15H2,1H3/t24?,26-/m0/s1
InChIKeyFXXUCPZQVUSXCW-JKGBFCRXSA-N
XLogP5.56
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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-ethyl-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 141353723
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 158515410
CID 158515410
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
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
N-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759017
(1S)-18-methoxy-1,3,11,12,14,21-hexahydroyohimban
CID 11012165
(1R)-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 137467201
2-(4,6-dichloropyrimidin-2-yl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46854997

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)C1Cc3c([nH]c4ccccc34)[C@H](c3ccc(F)cc3)N1CC2.
What is the InChIKey of (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?
The InChIKey is FXXUCPZQVUSXCW-JKGBFCRXSA-N. The full InChI is InChI=1S/C26H23FN2O/c1-30-19-11-8-16-12-13-29-24(21(16)14-19)15-22-20-4-2-3-5-23(20)28-25(22)26(29)17-6-9-18(27)10-7-17/h2-11,14,24,26,28H,12-13,15H2,1H3/t24?,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 398.48 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 141353710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).