10-[(3-fluorophenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene

C23H23FN2O3 — CID 110065071

IUPAC10-[(3-fluorophenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
SMILESFc1cccc(CN2CCOCCOc3ccccc3Oc3ncccc3C2)c1
InChIInChI=1S/C23H23FN2O3/c24-20-7-3-5-18(15-20)16-26-11-12-27-13-14-28-21-8-1-2-9-22(21)29-23-19(17-26)6-4-10-25-23/h1-10,15H,11-14,16-17H2
InChIKeyTWQPAVULNMCGGL-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.42
Rot. Bonds2

About 10-[(3-fluorophenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene

10-[(3-fluorophenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene (PubChem CID 110065071) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is 10-[(3-fluorophenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene.

Molecular Properties

Compound Name10-[(3-fluorophenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
PubChem CID110065071
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name10-[(3-fluorophenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
SMILESFc1cccc(CN2CCOCCOc3ccccc3Oc3ncccc3C2)c1
InChIInChI=1S/C23H23FN2O3/c24-20-7-3-5-18(15-20)16-26-11-12-27-13-14-28-21-8-1-2-9-22(21)29-23-19(17-26)6-4-10-25-23/h1-10,15H,11-14,16-17H2
InChIKeyTWQPAVULNMCGGL-UHFFFAOYSA-N
XLogP4.42
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-[(3-fluorophenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene with MolForge

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Related Compounds

10-[(3-fluorophenyl)methyl]-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
CID 110074924
10-[(4-chlorophenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
CID 110065069
10-ethyl-13-[(3-fluorophenyl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
CID 110068104
2-phenyl-1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)ethanone
CID 110069064
10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
CID 110065068
10-methyl-13-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
CID 110075599
1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one
CID 110069082
2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 110070929
4-[(3-bromo-5-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 79706573
(2-methylpyrazol-3-yl)-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)methanone
CID 110069044
3-(3,4-dimethoxyphenyl)-1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one
CID 110069075
2-indol-1-yl-1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)ethanone
CID 110069056

Frequently Asked Questions

What is the IUPAC name of 10-[(3-fluorophenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene?
The IUPAC name of 10-[(3-fluorophenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene (CID 110065071) is 10-[(3-fluorophenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene.
What is the SMILES notation for 10-[(3-fluorophenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene?
The canonical SMILES for 10-[(3-fluorophenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene is Fc1cccc(CN2CCOCCOc3ccccc3Oc3ncccc3C2)c1.
What is the InChIKey of 10-[(3-fluorophenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene?
The InChIKey is TWQPAVULNMCGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3/c24-20-7-3-5-18(15-20)16-26-11-12-27-13-14-28-21-8-1-2-9-22(21)29-23-19(17-26)6-4-10-25-23/h1-10,15H,11-14,16-17H2.
What are the key properties of 10-[(3-fluorophenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene?
10-[(3-fluorophenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene has a molecular weight of 394.45 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3-fluorophenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene is sourced from PubChem (CID 110065071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).