methyl 9-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

C22H27FN2O4 — CID 42247846

IUPACmethyl 9-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OCc2ccc(F)cc2)cc(=O)n2c1CCN(CC(C)C)CC2
InChIInChI=1S/C22H27FN2O4/c1-15(2)13-24-9-8-18-21(22(27)28-3)19(12-20(26)25(18)11-10-24)29-14-16-4-6-17(23)7-5-16/h4-7,12,15H,8-11,13-14H2,1-3H3
InChIKeyCPOKRUCVYKROQI-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.87
Rot. Bonds6

About methyl 9-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

methyl 9-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 42247846) has the molecular formula C22H27FN2O4 and a molecular weight of 402.47 g/mol. Its IUPAC name is methyl 9-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 9-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
PubChem CID42247846
Molecular FormulaC22H27FN2O4
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Namemethyl 9-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OCc2ccc(F)cc2)cc(=O)n2c1CCN(CC(C)C)CC2
InChIInChI=1S/C22H27FN2O4/c1-15(2)13-24-9-8-18-21(22(27)28-3)19(12-20(26)25(18)11-10-24)29-14-16-4-6-17(23)7-5-16/h4-7,12,15H,8-11,13-14H2,1-3H3
InChIKeyCPOKRUCVYKROQI-UHFFFAOYSA-N
XLogP2.87
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The IUPAC name of methyl 9-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 42247846) is methyl 9-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.
What is the SMILES notation for methyl 9-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The canonical SMILES for methyl 9-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is COC(=O)c1c(OCc2ccc(F)cc2)cc(=O)n2c1CCN(CC(C)C)CC2.
What is the InChIKey of methyl 9-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The InChIKey is CPOKRUCVYKROQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4/c1-15(2)13-24-9-8-18-21(22(27)28-3)19(12-20(26)25(18)11-10-24)29-14-16-4-6-17(23)7-5-16/h4-7,12,15H,8-11,13-14H2,1-3H3.
What are the key properties of methyl 9-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
methyl 9-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 42247846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).