3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene

C35H22FN3O — CID 140955436

IUPAC3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
SMILESFC(c1cccc(-c2ccccn2)c1)c1cccc(-n2c3ncccc3c3ccc4c5ccccc5oc4c32)c1
InChIInChI=1S/C35H22FN3O/c36-32(23-9-5-8-22(20-23)30-14-3-4-18-37-30)24-10-6-11-25(21-24)39-33-27(29-13-7-19-38-35(29)39)16-17-28-26-12-1-2-15-31(26)40-34(28)33/h1-21,32H
InChIKeyLKGZKJWWRGNTSB-UHFFFAOYSA-N
MW519.58 g/mol
LogP9.20
Rot. Bonds4

About 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene

3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene (PubChem CID 140955436) has the molecular formula C35H22FN3O and a molecular weight of 519.58 g/mol. Its IUPAC name is 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene.

Molecular Properties

Compound Name3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
PubChem CID140955436
Molecular FormulaC35H22FN3O
Molecular Weight519.58 g/mol
Exact Mass519.17
IUPAC Name3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
SMILESFC(c1cccc(-c2ccccn2)c1)c1cccc(-n2c3ncccc3c3ccc4c5ccccc5oc4c32)c1
InChIInChI=1S/C35H22FN3O/c36-32(23-9-5-8-22(20-23)30-14-3-4-18-37-30)24-10-6-11-25(21-24)39-33-27(29-13-7-19-38-35(29)39)16-17-28-26-12-1-2-15-31(26)40-34(28)33/h1-21,32H
InChIKeyLKGZKJWWRGNTSB-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 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
The IUPAC name of 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene (CID 140955436) is 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene.
What is the SMILES notation for 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
The canonical SMILES for 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene is FC(c1cccc(-c2ccccn2)c1)c1cccc(-n2c3ncccc3c3ccc4c5ccccc5oc4c32)c1.
What is the InChIKey of 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
The InChIKey is LKGZKJWWRGNTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22FN3O/c36-32(23-9-5-8-22(20-23)30-14-3-4-18-37-30)24-10-6-11-25(21-24)39-33-27(29-13-7-19-38-35(29)39)16-17-28-26-12-1-2-15-31(26)40-34(28)33/h1-21,32H.
What are the key properties of 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-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 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene is sourced from PubChem (CID 140955436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).