ethyl (1R,11R,12S)-5-butoxy-14,14-difluoro-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylate

C20H24F2N2O5 — CID 90328295

IUPACethyl (1R,11R,12S)-5-butoxy-14,14-difluoro-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylate
SMILESCCCCOc1c2n(cc(C(=O)OCC)c1=O)C[C@H]1[C@H]3C[C@@H](N1C2=O)C(F)(F)C3
InChIInChI=1S/C20H24F2N2O5/c1-3-5-6-29-17-15-18(26)24-13(11-7-14(24)20(21,22)8-11)10-23(15)9-12(16(17)25)19(27)28-4-2/h9,11,13-14H,3-8,10H2,1-2H3/t11-,13-,14+/m0/s1
InChIKeyIEHDPWTZAVAMFQ-FPMFFAJLSA-N
MW410.42 g/mol
LogP2.46
Rot. Bonds6

About ethyl (1R,11R,12S)-5-butoxy-14,14-difluoro-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylate

ethyl (1R,11R,12S)-5-butoxy-14,14-difluoro-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylate (PubChem CID 90328295) has the molecular formula C20H24F2N2O5 and a molecular weight of 410.42 g/mol. Its IUPAC name is ethyl (1R,11R,12S)-5-butoxy-14,14-difluoro-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylate.

Molecular Properties

Compound Nameethyl (1R,11R,12S)-5-butoxy-14,14-difluoro-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylate
PubChem CID90328295
Molecular FormulaC20H24F2N2O5
Molecular Weight410.42 g/mol
Exact Mass410.17
IUPAC Nameethyl (1R,11R,12S)-5-butoxy-14,14-difluoro-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylate
SMILESCCCCOc1c2n(cc(C(=O)OCC)c1=O)C[C@H]1[C@H]3C[C@@H](N1C2=O)C(F)(F)C3
InChIInChI=1S/C20H24F2N2O5/c1-3-5-6-29-17-15-18(26)24-13(11-7-14(24)20(21,22)8-11)10-23(15)9-12(16(17)25)19(27)28-4-2/h9,11,13-14H,3-8,10H2,1-2H3/t11-,13-,14+/m0/s1
InChIKeyIEHDPWTZAVAMFQ-FPMFFAJLSA-N
XLogP2.46
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1R,11R,12S)-5-butoxy-14,14-difluoro-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (11S)-5-butoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate
CID 90328291
ethyl (3R)-9-butoxy-3-[(1R,3S)-3-methylcyclopentyl]-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate
CID 90328484
ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,7-diene-7-carboxylate
CID 135277903
ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.5.2.02,11.04,9]nonadeca-4,7-diene-7-carboxylate
CID 138501545
(1S,11R,12R)-5-butoxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
CID 90328492
(1R,11R,12S,14R)-5-butoxy-14-fluoro-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 130429353
(1S,11R,12R)-5-butoxy-N-[(2-chloro-4,6-difluorophenyl)methyl]-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
CID 90328356
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
diethyl 3-butoxy-1-(1,3-dioxolan-2-ylmethyl)-4-oxopyridine-2,5-dicarboxylate
CID 130359984
(3R,4R)-9-butoxy-N-[(5-chloro-2,4-difluorophenyl)methyl]-4-ethyl-7,10-dioxo-1,6-diazatricyclo[6.4.0.03,6]dodeca-8,11-diene-11-carboxamide
CID 130333426
diethyl 1-[[(4S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate
CID 121430552
3-butoxy-5-ethoxycarbonyl-4-oxopyran-2-carboxylic acid
CID 87411877

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,11R,12S)-5-butoxy-14,14-difluoro-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylate?
The IUPAC name of ethyl (1R,11R,12S)-5-butoxy-14,14-difluoro-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylate (CID 90328295) is ethyl (1R,11R,12S)-5-butoxy-14,14-difluoro-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylate.
What is the SMILES notation for ethyl (1R,11R,12S)-5-butoxy-14,14-difluoro-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylate?
The canonical SMILES for ethyl (1R,11R,12S)-5-butoxy-14,14-difluoro-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylate is CCCCOc1c2n(cc(C(=O)OCC)c1=O)C[C@H]1[C@H]3C[C@@H](N1C2=O)C(F)(F)C3.
What is the InChIKey of ethyl (1R,11R,12S)-5-butoxy-14,14-difluoro-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylate?
The InChIKey is IEHDPWTZAVAMFQ-FPMFFAJLSA-N. The full InChI is InChI=1S/C20H24F2N2O5/c1-3-5-6-29-17-15-18(26)24-13(11-7-14(24)20(21,22)8-11)10-23(15)9-12(16(17)25)19(27)28-4-2/h9,11,13-14H,3-8,10H2,1-2H3/t11-,13-,14+/m0/s1.
What are the key properties of ethyl (1R,11R,12S)-5-butoxy-14,14-difluoro-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylate?
ethyl (1R,11R,12S)-5-butoxy-14,14-difluoro-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylate has a molecular weight of 410.42 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,11R,12S)-5-butoxy-14,14-difluoro-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylate is sourced from PubChem (CID 90328295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).