ethyl (2R,7R)-11-butoxy-7-(difluoromethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxylate

C19H24F2N2O6 — CID 121425122

IUPACethyl (2R,7R)-11-butoxy-7-(difluoromethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxylate
SMILESCCCCOc1c2n(cc(C(=O)OCC)c1=O)[C@H]1COCC[C@@]1(C(F)F)NC2=O
InChIInChI=1S/C19H24F2N2O6/c1-3-5-7-29-15-13-16(25)22-19(18(20)21)6-8-27-10-12(19)23(13)9-11(14(15)24)17(26)28-4-2/h9,12,18H,3-8,10H2,1-2H3,(H,22,25)/t12-,19+/m0/s1
InChIKeyUKAHTIXCOWQROM-HXPMCKFVSA-N
MW414.41 g/mol
LogP1.91
Rot. Bonds7

About ethyl (2R,7R)-11-butoxy-7-(difluoromethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxylate

ethyl (2R,7R)-11-butoxy-7-(difluoromethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxylate (PubChem CID 121425122) has the molecular formula C19H24F2N2O6 and a molecular weight of 414.41 g/mol. Its IUPAC name is ethyl (2R,7R)-11-butoxy-7-(difluoromethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxylate.

Molecular Properties

Compound Nameethyl (2R,7R)-11-butoxy-7-(difluoromethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxylate
PubChem CID121425122
Molecular FormulaC19H24F2N2O6
Molecular Weight414.41 g/mol
Exact Mass414.16
IUPAC Nameethyl (2R,7R)-11-butoxy-7-(difluoromethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxylate
SMILESCCCCOc1c2n(cc(C(=O)OCC)c1=O)[C@H]1COCC[C@@]1(C(F)F)NC2=O
InChIInChI=1S/C19H24F2N2O6/c1-3-5-7-29-15-13-16(25)22-19(18(20)21)6-8-27-10-12(19)23(13)9-11(14(15)24)17(26)28-4-2/h9,12,18H,3-8,10H2,1-2H3,(H,22,25)/t12-,19+/m0/s1
InChIKeyUKAHTIXCOWQROM-HXPMCKFVSA-N
XLogP1.91
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (2R,7R)-11-butoxy-7-(difluoromethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,7R)-11-butoxy-7-(difluoromethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxylate?
The IUPAC name of ethyl (2R,7R)-11-butoxy-7-(difluoromethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxylate (CID 121425122) is ethyl (2R,7R)-11-butoxy-7-(difluoromethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxylate.
What is the SMILES notation for ethyl (2R,7R)-11-butoxy-7-(difluoromethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxylate?
The canonical SMILES for ethyl (2R,7R)-11-butoxy-7-(difluoromethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxylate is CCCCOc1c2n(cc(C(=O)OCC)c1=O)[C@H]1COCC[C@@]1(C(F)F)NC2=O.
What is the InChIKey of ethyl (2R,7R)-11-butoxy-7-(difluoromethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxylate?
The InChIKey is UKAHTIXCOWQROM-HXPMCKFVSA-N. The full InChI is InChI=1S/C19H24F2N2O6/c1-3-5-7-29-15-13-16(25)22-19(18(20)21)6-8-27-10-12(19)23(13)9-11(14(15)24)17(26)28-4-2/h9,12,18H,3-8,10H2,1-2H3,(H,22,25)/t12-,19+/m0/s1.
What are the key properties of ethyl (2R,7R)-11-butoxy-7-(difluoromethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxylate?
ethyl (2R,7R)-11-butoxy-7-(difluoromethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxylate has a molecular weight of 414.41 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,7R)-11-butoxy-7-(difluoromethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxylate is sourced from PubChem (CID 121425122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).