4-fluoro-16-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene

C20H12FNO2 — CID 71165291

IUPAC4-fluoro-16-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
SMILESCOc1ccc2nc3c4c(cccc4c2c1)Oc1ccc(F)cc1-3
InChIInChI=1S/C20H12FNO2/c1-23-12-6-7-16-14(10-12)13-3-2-4-18-19(13)20(22-16)15-9-11(21)5-8-17(15)24-18/h2-10H,1H3
InChIKeyQVXODPQQJJFPBY-UHFFFAOYSA-N
MW317.32 g/mol
LogP5.31
Rot. Bonds1

About 4-fluoro-16-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene

4-fluoro-16-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene (PubChem CID 71165291) has the molecular formula C20H12FNO2 and a molecular weight of 317.32 g/mol. Its IUPAC name is 4-fluoro-16-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name4-fluoro-16-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
PubChem CID71165291
Molecular FormulaC20H12FNO2
Molecular Weight317.32 g/mol
Exact Mass317.09
IUPAC Name4-fluoro-16-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
SMILESCOc1ccc2nc3c4c(cccc4c2c1)Oc1ccc(F)cc1-3
InChIInChI=1S/C20H12FNO2/c1-23-12-6-7-16-14(10-12)13-3-2-4-18-19(13)20(22-16)15-9-11(21)5-8-17(15)24-18/h2-10H,1H3
InChIKeyQVXODPQQJJFPBY-UHFFFAOYSA-N
XLogP5.31
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.32
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-fluoro-16-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene with MolForge

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Related Compounds

(4-fluoro-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-17-yl) trifluoromethanesulfonate
CID 89330693
18-fluoro-16-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene
CID 71145177
2-[(4-fluoro-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl)oxy]ethanolate
CID 71477435
4,16-difluoro-20-methyl-17-(1H-pyrazol-4-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene
CID 71145604
5,12-dimethoxyrubicene
CID 10667865
4,18-difluoro-20-methyl-17-(1H-pyrazol-5-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
CID 71165331
2-methoxy-6-phenyl-11H-indolo[3,2-c]quinoline
CID 122216052
2-[(4,15-difluoro-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaen-17-yl)oxy]acetamide
CID 71144756
6-fluoro-3-(3-methoxyphenyl)-2,1-benzoxazole
CID 70133656
17-(methoxymethoxy)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene
CID 71476808
4-fluoro-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline
CID 102697020
9-methoxy-2-methyl-6-phenylphenanthridine
CID 50902217

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-16-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene?
The IUPAC name of 4-fluoro-16-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene (CID 71165291) is 4-fluoro-16-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene.
What is the SMILES notation for 4-fluoro-16-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene?
The canonical SMILES for 4-fluoro-16-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene is COc1ccc2nc3c4c(cccc4c2c1)Oc1ccc(F)cc1-3.
What is the InChIKey of 4-fluoro-16-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene?
The InChIKey is QVXODPQQJJFPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FNO2/c1-23-12-6-7-16-14(10-12)13-3-2-4-18-19(13)20(22-16)15-9-11(21)5-8-17(15)24-18/h2-10H,1H3.
What are the key properties of 4-fluoro-16-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene?
4-fluoro-16-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene has a molecular weight of 317.32 g/mol, XLogP of 5.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-16-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene is sourced from PubChem (CID 71165291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).