3-O-tert-butyl 10-O-ethyl 2-(4-fluorophenyl)-7-oxo-1,2,4,5,8,9-hexahydropyrido[1,2-d][1,4]diazepine-3,10-dicarboxylate

C23H29FN2O5 — CID 132778973

IUPAC3-O-tert-butyl 10-O-ethyl 2-(4-fluorophenyl)-7-oxo-1,2,4,5,8,9-hexahydropyrido[1,2-d][1,4]diazepine-3,10-dicarboxylate
SMILESCCOC(=O)C1=C2CC(c3ccc(F)cc3)N(C(=O)OC(C)(C)C)CCN2C(=O)CC1
InChIInChI=1S/C23H29FN2O5/c1-5-30-21(28)17-10-11-20(27)25-12-13-26(22(29)31-23(2,3)4)18(14-19(17)25)15-6-8-16(24)9-7-15/h6-9,18H,5,10-14H2,1-4H3
InChIKeyGWPZLZFYCIATBV-UHFFFAOYSA-N
MW432.49 g/mol
LogP3.95
Rot. Bonds3

About 3-O-tert-butyl 10-O-ethyl 2-(4-fluorophenyl)-7-oxo-1,2,4,5,8,9-hexahydropyrido[1,2-d][1,4]diazepine-3,10-dicarboxylate

3-O-tert-butyl 10-O-ethyl 2-(4-fluorophenyl)-7-oxo-1,2,4,5,8,9-hexahydropyrido[1,2-d][1,4]diazepine-3,10-dicarboxylate (PubChem CID 132778973) has the molecular formula C23H29FN2O5 and a molecular weight of 432.49 g/mol. Its IUPAC name is 3-O-tert-butyl 10-O-ethyl 2-(4-fluorophenyl)-7-oxo-1,2,4,5,8,9-hexahydropyrido[1,2-d][1,4]diazepine-3,10-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 10-O-ethyl 2-(4-fluorophenyl)-7-oxo-1,2,4,5,8,9-hexahydropyrido[1,2-d][1,4]diazepine-3,10-dicarboxylate
PubChem CID132778973
Molecular FormulaC23H29FN2O5
Molecular Weight432.49 g/mol
Exact Mass432.21
IUPAC Name3-O-tert-butyl 10-O-ethyl 2-(4-fluorophenyl)-7-oxo-1,2,4,5,8,9-hexahydropyrido[1,2-d][1,4]diazepine-3,10-dicarboxylate
SMILESCCOC(=O)C1=C2CC(c3ccc(F)cc3)N(C(=O)OC(C)(C)C)CCN2C(=O)CC1
InChIInChI=1S/C23H29FN2O5/c1-5-30-21(28)17-10-11-20(27)25-12-13-26(22(29)31-23(2,3)4)18(14-19(17)25)15-6-8-16(24)9-7-15/h6-9,18H,5,10-14H2,1-4H3
InChIKeyGWPZLZFYCIATBV-UHFFFAOYSA-N
XLogP3.95
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-O-tert-butyl 10-O-ethyl 2-(4-fluorophenyl)-7-oxo-1,2,4,5,8,9-hexahydropyrido[1,2-d][1,4]diazepine-3,10-dicarboxylate with MolForge

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Related Compounds

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CID 87564416
tert-butyl 4-[(4-bromofuran-2-yl)methyl]-2-(4-fluorophenyl)piperazine-1-carboxylate
CID 68750489
tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylate
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1-O-tert-butyl 4-O-ethyl 5-amino-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 54757010
tert-butyl 2-(4-fluoro-2-methylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate
CID 129211946
tert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 74889513
sodium;tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate;hydride
CID 175932527
tert-butyl 2-(4-methoxycarbonylphenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
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tert-butyl 4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate
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tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate
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tert-butyl (3R)-3-(4-aminophenyl)morpholine-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 10-O-ethyl 2-(4-fluorophenyl)-7-oxo-1,2,4,5,8,9-hexahydropyrido[1,2-d][1,4]diazepine-3,10-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 10-O-ethyl 2-(4-fluorophenyl)-7-oxo-1,2,4,5,8,9-hexahydropyrido[1,2-d][1,4]diazepine-3,10-dicarboxylate (CID 132778973) is 3-O-tert-butyl 10-O-ethyl 2-(4-fluorophenyl)-7-oxo-1,2,4,5,8,9-hexahydropyrido[1,2-d][1,4]diazepine-3,10-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 10-O-ethyl 2-(4-fluorophenyl)-7-oxo-1,2,4,5,8,9-hexahydropyrido[1,2-d][1,4]diazepine-3,10-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 10-O-ethyl 2-(4-fluorophenyl)-7-oxo-1,2,4,5,8,9-hexahydropyrido[1,2-d][1,4]diazepine-3,10-dicarboxylate is CCOC(=O)C1=C2CC(c3ccc(F)cc3)N(C(=O)OC(C)(C)C)CCN2C(=O)CC1.
What is the InChIKey of 3-O-tert-butyl 10-O-ethyl 2-(4-fluorophenyl)-7-oxo-1,2,4,5,8,9-hexahydropyrido[1,2-d][1,4]diazepine-3,10-dicarboxylate?
The InChIKey is GWPZLZFYCIATBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O5/c1-5-30-21(28)17-10-11-20(27)25-12-13-26(22(29)31-23(2,3)4)18(14-19(17)25)15-6-8-16(24)9-7-15/h6-9,18H,5,10-14H2,1-4H3.
What are the key properties of 3-O-tert-butyl 10-O-ethyl 2-(4-fluorophenyl)-7-oxo-1,2,4,5,8,9-hexahydropyrido[1,2-d][1,4]diazepine-3,10-dicarboxylate?
3-O-tert-butyl 10-O-ethyl 2-(4-fluorophenyl)-7-oxo-1,2,4,5,8,9-hexahydropyrido[1,2-d][1,4]diazepine-3,10-dicarboxylate has a molecular weight of 432.49 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 10-O-ethyl 2-(4-fluorophenyl)-7-oxo-1,2,4,5,8,9-hexahydropyrido[1,2-d][1,4]diazepine-3,10-dicarboxylate is sourced from PubChem (CID 132778973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).