9-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,5,7,9-tetrazatricyclo[6.4.2.04,13]tetradeca-2,4(13),5,7-tetraene

C23H20ClFN4O — CID 143966050

IUPAC9-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,5,7,9-tetrazatricyclo[6.4.2.04,13]tetradeca-2,4(13),5,7-tetraene
SMILESFc1cccc(COc2ccc(N3CCCn4ccc5c4CC3=NC=N5)cc2Cl)c1
InChIInChI=1S/C23H20ClFN4O/c24-19-12-18(5-6-22(19)30-14-16-3-1-4-17(25)11-16)29-9-2-8-28-10-7-20-21(28)13-23(29)27-15-26-20/h1,3-7,10-12,15H,2,8-9,13-14H2
InChIKeySLVARSCPSZZGDM-UHFFFAOYSA-N
MW422.89 g/mol
LogP5.38
Rot. Bonds4

About 9-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,5,7,9-tetrazatricyclo[6.4.2.04,13]tetradeca-2,4(13),5,7-tetraene

9-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,5,7,9-tetrazatricyclo[6.4.2.04,13]tetradeca-2,4(13),5,7-tetraene (PubChem CID 143966050) has the molecular formula C23H20ClFN4O and a molecular weight of 422.89 g/mol. Its IUPAC name is 9-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,5,7,9-tetrazatricyclo[6.4.2.04,13]tetradeca-2,4(13),5,7-tetraene.

Molecular Properties

Compound Name9-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,5,7,9-tetrazatricyclo[6.4.2.04,13]tetradeca-2,4(13),5,7-tetraene
PubChem CID143966050
Molecular FormulaC23H20ClFN4O
Molecular Weight422.89 g/mol
Exact Mass422.13
IUPAC Name9-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,5,7,9-tetrazatricyclo[6.4.2.04,13]tetradeca-2,4(13),5,7-tetraene
SMILESFc1cccc(COc2ccc(N3CCCn4ccc5c4CC3=NC=N5)cc2Cl)c1
InChIInChI=1S/C23H20ClFN4O/c24-19-12-18(5-6-22(19)30-14-16-3-1-4-17(25)11-16)29-9-2-8-28-10-7-20-21(28)13-23(29)27-15-26-20/h1,3-7,10-12,15H,2,8-9,13-14H2
InChIKeySLVARSCPSZZGDM-UHFFFAOYSA-N
XLogP5.38
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.89
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,5,7,9-tetrazatricyclo[6.4.2.04,13]tetradeca-2,4(13),5,7-tetraene with MolForge

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Related Compounds

1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2,5-dihydropyrrolo[3,2-d]pyrimidine
CID 141132035
1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-methylpropyl)-2H-pyrrolo[3,2-d]pyrimidine
CID 141132075
2-[1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazol-3-yl]oxy-N-methylethanamine
CID 69471928
1,4-dichloro-2-[(3-fluorophenyl)methoxy]benzene
CID 71651487
5-chloro-2-fluoro-4-[(3-fluorophenyl)methoxy]aniline
CID 146470006
1-[[3-[(2,4-dichlorophenoxy)methyl]phenyl]methyl]azetidine
CID 175987694
3-chloro-4-[(3-fluorophenyl)methoxy]benzenesulfonyl chloride
CID 43108388
7-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-thieno[3,2-d][1,3]diazepin-4-amine
CID 142979546
4-chloro-N-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 3875368
2-chloro-4-fluoro-1-phenylmethoxybenzene
CID 58086731
(7R)-7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137093716
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]acetamide
CID 33064316

Frequently Asked Questions

What is the IUPAC name of 9-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,5,7,9-tetrazatricyclo[6.4.2.04,13]tetradeca-2,4(13),5,7-tetraene?
The IUPAC name of 9-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,5,7,9-tetrazatricyclo[6.4.2.04,13]tetradeca-2,4(13),5,7-tetraene (CID 143966050) is 9-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,5,7,9-tetrazatricyclo[6.4.2.04,13]tetradeca-2,4(13),5,7-tetraene.
What is the SMILES notation for 9-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,5,7,9-tetrazatricyclo[6.4.2.04,13]tetradeca-2,4(13),5,7-tetraene?
The canonical SMILES for 9-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,5,7,9-tetrazatricyclo[6.4.2.04,13]tetradeca-2,4(13),5,7-tetraene is Fc1cccc(COc2ccc(N3CCCn4ccc5c4CC3=NC=N5)cc2Cl)c1.
What is the InChIKey of 9-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,5,7,9-tetrazatricyclo[6.4.2.04,13]tetradeca-2,4(13),5,7-tetraene?
The InChIKey is SLVARSCPSZZGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O/c24-19-12-18(5-6-22(19)30-14-16-3-1-4-17(25)11-16)29-9-2-8-28-10-7-20-21(28)13-23(29)27-15-26-20/h1,3-7,10-12,15H,2,8-9,13-14H2.
What are the key properties of 9-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,5,7,9-tetrazatricyclo[6.4.2.04,13]tetradeca-2,4(13),5,7-tetraene?
9-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,5,7,9-tetrazatricyclo[6.4.2.04,13]tetradeca-2,4(13),5,7-tetraene has a molecular weight of 422.89 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,5,7,9-tetrazatricyclo[6.4.2.04,13]tetradeca-2,4(13),5,7-tetraene is sourced from PubChem (CID 143966050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).