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

C19H18ClFN2O4 — CID 86304131

IUPAC12-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-6-methyl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione
SMILESCC1COCc2c1c(=O)c(O)c1n2CCN(Cc2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C19H18ClFN2O4/c1-10-8-27-9-14-15(10)17(24)18(25)16-19(26)22(4-5-23(14)16)7-11-2-3-13(21)12(20)6-11/h2-3,6,10,25H,4-5,7-9H2,1H3
InChIKeyDCJZTDBGPJKKOB-UHFFFAOYSA-N
MW392.81 g/mol
LogP2.64
Rot. Bonds2

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

12-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-6-methyl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione (PubChem CID 86304131) has the molecular formula C19H18ClFN2O4 and a molecular weight of 392.81 g/mol. Its IUPAC name is 12-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-6-methyl-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]-9-hydroxy-6-methyl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione
PubChem CID86304131
Molecular FormulaC19H18ClFN2O4
Molecular Weight392.81 g/mol
Exact Mass392.09
IUPAC Name12-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-6-methyl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione
SMILESCC1COCc2c1c(=O)c(O)c1n2CCN(Cc2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C19H18ClFN2O4/c1-10-8-27-9-14-15(10)17(24)18(25)16-19(26)22(4-5-23(14)16)7-11-2-3-13(21)12(20)6-11/h2-3,6,10,25H,4-5,7-9H2,1H3
InChIKeyDCJZTDBGPJKKOB-UHFFFAOYSA-N
XLogP2.64
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.81
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-6-methyl-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]-9-hydroxy-6-methyl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione (CID 86304131) is 12-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-6-methyl-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]-9-hydroxy-6-methyl-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]-9-hydroxy-6-methyl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione is CC1COCc2c1c(=O)c(O)c1n2CCN(Cc2ccc(F)c(Cl)c2)C1=O.
What is the InChIKey of 12-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-6-methyl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione?
The InChIKey is DCJZTDBGPJKKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O4/c1-10-8-27-9-14-15(10)17(24)18(25)16-19(26)22(4-5-23(14)16)7-11-2-3-13(21)12(20)6-11/h2-3,6,10,25H,4-5,7-9H2,1H3.
What are the key properties of 12-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-6-methyl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione?
12-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-6-methyl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione has a molecular weight of 392.81 g/mol, XLogP of 2.64, 2 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]-9-hydroxy-6-methyl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione is sourced from PubChem (CID 86304131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).