9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene

C35H22FN3O — CID 140953687

IUPAC9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
SMILESFC(c1cccc(-c2ccccn2)c1)c1cccc(-n2c3ccccc3c3c4c(cnc32)oc2ccccc24)c1
InChIInChI=1S/C35H22FN3O/c36-34(23-10-7-9-22(19-23)28-15-5-6-18-37-28)24-11-8-12-25(20-24)39-29-16-3-1-13-26(29)33-32-27-14-2-4-17-30(27)40-31(32)21-38-35(33)39/h1-21,34H
InChIKeyWHLOZNCIKFOGEB-UHFFFAOYSA-N
MW519.58 g/mol
LogP9.20
Rot. Bonds4

About 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene

9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene (PubChem CID 140953687) has the molecular formula C35H22FN3O and a molecular weight of 519.58 g/mol. Its IUPAC name is 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene.

Molecular Properties

Compound Name9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
PubChem CID140953687
Molecular FormulaC35H22FN3O
Molecular Weight519.58 g/mol
Exact Mass519.17
IUPAC Name9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
SMILESFC(c1cccc(-c2ccccn2)c1)c1cccc(-n2c3ccccc3c3c4c(cnc32)oc2ccccc24)c1
InChIInChI=1S/C35H22FN3O/c36-34(23-10-7-9-22(19-23)28-15-5-6-18-37-28)24-11-8-12-25(20-24)39-29-16-3-1-13-26(29)33-32-27-14-2-4-17-30(27)40-31(32)21-38-35(33)39/h1-21,34H
InChIKeyWHLOZNCIKFOGEB-UHFFFAOYSA-N
XLogP9.20
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?
The IUPAC name of 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene (CID 140953687) is 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene.
What is the SMILES notation for 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?
The canonical SMILES for 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene is FC(c1cccc(-c2ccccn2)c1)c1cccc(-n2c3ccccc3c3c4c(cnc32)oc2ccccc24)c1.
What is the InChIKey of 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?
The InChIKey is WHLOZNCIKFOGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22FN3O/c36-34(23-10-7-9-22(19-23)28-15-5-6-18-37-28)24-11-8-12-25(20-24)39-29-16-3-1-13-26(29)33-32-27-14-2-4-17-30(27)40-31(32)21-38-35(33)39/h1-21,34H.
What are the key properties of 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?
9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene has a molecular weight of 519.58 g/mol, XLogP of 9.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene is sourced from PubChem (CID 140953687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).