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

C25H29FN2O4 — CID 45181532

IUPACmethyl 3-(cyclohex-3-en-1-ylmethyl)-9-[(4-fluorophenyl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OCc2ccc(F)cc2)cc(=O)n2c1CCN(CC1CC=CCC1)CC2
InChIInChI=1S/C25H29FN2O4/c1-31-25(30)24-21-11-12-27(16-18-5-3-2-4-6-18)13-14-28(21)23(29)15-22(24)32-17-19-7-9-20(26)10-8-19/h2-3,7-10,15,18H,4-6,11-14,16-17H2,1H3
InChIKeyYHFIQEDVKMJJBA-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.57
Rot. Bonds6

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

methyl 3-(cyclohex-3-en-1-ylmethyl)-9-[(4-fluorophenyl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 45181532) has the molecular formula C25H29FN2O4 and a molecular weight of 440.52 g/mol. Its IUPAC name is methyl 3-(cyclohex-3-en-1-ylmethyl)-9-[(4-fluorophenyl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 3-(cyclohex-3-en-1-ylmethyl)-9-[(4-fluorophenyl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
PubChem CID45181532
Molecular FormulaC25H29FN2O4
Molecular Weight440.52 g/mol
Exact Mass440.21
IUPAC Namemethyl 3-(cyclohex-3-en-1-ylmethyl)-9-[(4-fluorophenyl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OCc2ccc(F)cc2)cc(=O)n2c1CCN(CC1CC=CCC1)CC2
InChIInChI=1S/C25H29FN2O4/c1-31-25(30)24-21-11-12-27(16-18-5-3-2-4-6-18)13-14-28(21)23(29)15-22(24)32-17-19-7-9-20(26)10-8-19/h2-3,7-10,15,18H,4-6,11-14,16-17H2,1H3
InChIKeyYHFIQEDVKMJJBA-UHFFFAOYSA-N
XLogP3.57
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-(cyclohex-3-en-1-ylmethyl)-9-[(4-fluorophenyl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-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

3-[[(1S)-cyclohex-3-en-1-yl]methyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42501725
3-(cyclohex-3-en-1-ylmethyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 126464955
methyl 3-(3-methylbutyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42169096
methyl 3-(3-methylsulfanylpropyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 126463543
methyl 9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-3-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 118757030
methyl 9-cyclopentyloxy-3-(1H-indol-3-ylmethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 29087091
methyl 9-cyclopentyloxy-3-[[4-(diethylamino)phenyl]methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26340971
methyl 3-[(4-acetamidophenyl)methyl]-7-oxo-9-(2-thiophen-3-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 25296208
methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 28697352
methyl 3-benzyl-7-oxo-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 118755626
methyl 3-[2-(4-methylsulfanylphenyl)acetyl]-7-oxo-9-(thiophen-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42248254
methyl 3-[(4-methylphenyl)methyl]-7-oxo-9-(3-pyridin-3-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 30852249

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclohex-3-en-1-ylmethyl)-9-[(4-fluorophenyl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The IUPAC name of methyl 3-(cyclohex-3-en-1-ylmethyl)-9-[(4-fluorophenyl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 45181532) is methyl 3-(cyclohex-3-en-1-ylmethyl)-9-[(4-fluorophenyl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.
What is the SMILES notation for methyl 3-(cyclohex-3-en-1-ylmethyl)-9-[(4-fluorophenyl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The canonical SMILES for methyl 3-(cyclohex-3-en-1-ylmethyl)-9-[(4-fluorophenyl)methoxy]-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(CC1CC=CCC1)CC2.
What is the InChIKey of methyl 3-(cyclohex-3-en-1-ylmethyl)-9-[(4-fluorophenyl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The InChIKey is YHFIQEDVKMJJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O4/c1-31-25(30)24-21-11-12-27(16-18-5-3-2-4-6-18)13-14-28(21)23(29)15-22(24)32-17-19-7-9-20(26)10-8-19/h2-3,7-10,15,18H,4-6,11-14,16-17H2,1H3.
What are the key properties of methyl 3-(cyclohex-3-en-1-ylmethyl)-9-[(4-fluorophenyl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
methyl 3-(cyclohex-3-en-1-ylmethyl)-9-[(4-fluorophenyl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclohex-3-en-1-ylmethyl)-9-[(4-fluorophenyl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 45181532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).