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

C20H18ClFN2O4 — CID 86304286

IUPAC(6Z)-12-[(3-chloro-4-fluorophenyl)methyl]-6-ethylidene-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione
SMILESC/C=C1\COCc2c1c(=O)c(O)c1n2CCN(Cc2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C20H18ClFN2O4/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/h2-4,7,26H,5-6,8-10H2,1H3/b12-2+
InChIKeyRIORYPRDWXWCME-SWGQDTFXSA-N
MW404.83 g/mol
LogP2.94
Rot. Bonds2

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

(6Z)-12-[(3-chloro-4-fluorophenyl)methyl]-6-ethylidene-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione (PubChem CID 86304286) has the molecular formula C20H18ClFN2O4 and a molecular weight of 404.83 g/mol. Its IUPAC name is (6Z)-12-[(3-chloro-4-fluorophenyl)methyl]-6-ethylidene-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione.

Molecular Properties

Compound Name(6Z)-12-[(3-chloro-4-fluorophenyl)methyl]-6-ethylidene-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione
PubChem CID86304286
Molecular FormulaC20H18ClFN2O4
Molecular Weight404.83 g/mol
Exact Mass404.09
IUPAC Name(6Z)-12-[(3-chloro-4-fluorophenyl)methyl]-6-ethylidene-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione
SMILESC/C=C1\COCc2c1c(=O)c(O)c1n2CCN(Cc2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C20H18ClFN2O4/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/h2-4,7,26H,5-6,8-10H2,1H3/b12-2+
InChIKeyRIORYPRDWXWCME-SWGQDTFXSA-N
XLogP2.94
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6Z)-12-[(3-chloro-4-fluorophenyl)methyl]-6-ethylidene-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 (6Z)-12-[(3-chloro-4-fluorophenyl)methyl]-6-ethylidene-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione?
The IUPAC name of (6Z)-12-[(3-chloro-4-fluorophenyl)methyl]-6-ethylidene-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione (CID 86304286) is (6Z)-12-[(3-chloro-4-fluorophenyl)methyl]-6-ethylidene-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 (6Z)-12-[(3-chloro-4-fluorophenyl)methyl]-6-ethylidene-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione?
The canonical SMILES for (6Z)-12-[(3-chloro-4-fluorophenyl)methyl]-6-ethylidene-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione is C/C=C1\COCc2c1c(=O)c(O)c1n2CCN(Cc2ccc(F)c(Cl)c2)C1=O.
What is the InChIKey of (6Z)-12-[(3-chloro-4-fluorophenyl)methyl]-6-ethylidene-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione?
The InChIKey is RIORYPRDWXWCME-SWGQDTFXSA-N. The full InChI is InChI=1S/C20H18ClFN2O4/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/h2-4,7,26H,5-6,8-10H2,1H3/b12-2+.
What are the key properties of (6Z)-12-[(3-chloro-4-fluorophenyl)methyl]-6-ethylidene-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione?
(6Z)-12-[(3-chloro-4-fluorophenyl)methyl]-6-ethylidene-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 404.83 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-12-[(3-chloro-4-fluorophenyl)methyl]-6-ethylidene-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 86304286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).