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

C21H20ClFN2O4 — CID 86304132

IUPAC12-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-6-prop-1-en-2-yl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione
SMILESC=C(C)C1COCc2c1c(=O)c(O)c1n2CCN(Cc2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C21H20ClFN2O4/c1-11(2)13-9-29-10-16-17(13)19(26)20(27)18-21(28)24(5-6-25(16)18)8-12-3-4-15(23)14(22)7-12/h3-4,7,13,27H,1,5-6,8-10H2,2H3
InChIKeyMACOLTGGRWMSOE-UHFFFAOYSA-N
MW418.85 g/mol
LogP3.19
Rot. Bonds3

About 12-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-6-prop-1-en-2-yl-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-prop-1-en-2-yl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione (PubChem CID 86304132) has the molecular formula C21H20ClFN2O4 and a molecular weight of 418.85 g/mol. Its IUPAC name is 12-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-6-prop-1-en-2-yl-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-prop-1-en-2-yl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione
PubChem CID86304132
Molecular FormulaC21H20ClFN2O4
Molecular Weight418.85 g/mol
Exact Mass418.11
IUPAC Name12-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-6-prop-1-en-2-yl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione
SMILESC=C(C)C1COCc2c1c(=O)c(O)c1n2CCN(Cc2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C21H20ClFN2O4/c1-11(2)13-9-29-10-16-17(13)19(26)20(27)18-21(28)24(5-6-25(16)18)8-12-3-4-15(23)14(22)7-12/h3-4,7,13,27H,1,5-6,8-10H2,2H3
InChIKeyMACOLTGGRWMSOE-UHFFFAOYSA-N
XLogP3.19
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-6-prop-1-en-2-yl-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-prop-1-en-2-yl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione (CID 86304132) is 12-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-6-prop-1-en-2-yl-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-prop-1-en-2-yl-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-prop-1-en-2-yl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione is C=C(C)C1COCc2c1c(=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-prop-1-en-2-yl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione?
The InChIKey is MACOLTGGRWMSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O4/c1-11(2)13-9-29-10-16-17(13)19(26)20(27)18-21(28)24(5-6-25(16)18)8-12-3-4-15(23)14(22)7-12/h3-4,7,13,27H,1,5-6,8-10H2,2H3.
What are the key properties of 12-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-6-prop-1-en-2-yl-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-prop-1-en-2-yl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione has a molecular weight of 418.85 g/mol, XLogP of 3.19, 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]-9-hydroxy-6-prop-1-en-2-yl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione is sourced from PubChem (CID 86304132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).