12-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione

C20H20ClFN2O4 — CID 86304130

IUPAC12-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione
SMILESCCC1COCc2c1c(=O)c(O)c1n2CCN(Cc2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C20H20ClFN2O4/c1-2-12-9-28-10-15-16(12)18(25)19(26)17-20(27)23(5-6-24(15)17)8-11-3-4-14(22)13(21)7-11/h3-4,7,12,26H,2,5-6,8-10H2,1H3
InChIKeyYHGUOJWOGRRWPA-UHFFFAOYSA-N
MW406.84 g/mol
LogP3.03
Rot. Bonds3

About 12-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione

12-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione (PubChem CID 86304130) has the molecular formula C20H20ClFN2O4 and a molecular weight of 406.84 g/mol. Its IUPAC name is 12-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione.

Molecular Properties

Compound Name12-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione
PubChem CID86304130
Molecular FormulaC20H20ClFN2O4
Molecular Weight406.84 g/mol
Exact Mass406.11
IUPAC Name12-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione
SMILESCCC1COCc2c1c(=O)c(O)c1n2CCN(Cc2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C20H20ClFN2O4/c1-2-12-9-28-10-15-16(12)18(25)19(26)17-20(27)23(5-6-24(15)17)8-11-3-4-14(22)13(21)7-11/h3-4,7,12,26H,2,5-6,8-10H2,1H3
InChIKeyYHGUOJWOGRRWPA-UHFFFAOYSA-N
XLogP3.03
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.84
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione?
The IUPAC name of 12-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione (CID 86304130) is 12-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione.
What is the SMILES notation for 12-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione?
The canonical SMILES for 12-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione is CCC1COCc2c1c(=O)c(O)c1n2CCN(Cc2ccc(F)c(Cl)c2)C1=O.
What is the InChIKey of 12-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione?
The InChIKey is YHGUOJWOGRRWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O4/c1-2-12-9-28-10-15-16(12)18(25)19(26)17-20(27)23(5-6-24(15)17)8-11-3-4-14(22)13(21)7-11/h3-4,7,12,26H,2,5-6,8-10H2,1H3.
What are the key properties of 12-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione?
12-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione has a molecular weight of 406.84 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione is sourced from PubChem (CID 86304130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).