methyl 3-(2,3-difluorobenzoyl)-9-[[(2R)-oxan-2-yl]methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

C24H26F2N2O6 — CID 42500977

IUPACmethyl 3-(2,3-difluorobenzoyl)-9-[[(2R)-oxan-2-yl]methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CCN(C(=O)c1cccc(F)c1F)CC2
InChIInChI=1S/C24H26F2N2O6/c1-32-24(31)21-18-8-9-27(23(30)16-6-4-7-17(25)22(16)26)10-11-28(18)20(29)13-19(21)34-14-15-5-2-3-12-33-15/h4,6-7,13,15H,2-3,5,8-12,14H2,1H3/t15-/m1/s1
InChIKeyQEZZNQKIDOONFY-OAHLLOKOSA-N
MW476.48 g/mol
LogP2.56
Rot. Bonds5

About methyl 3-(2,3-difluorobenzoyl)-9-[[(2R)-oxan-2-yl]methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

methyl 3-(2,3-difluorobenzoyl)-9-[[(2R)-oxan-2-yl]methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 42500977) has the molecular formula C24H26F2N2O6 and a molecular weight of 476.48 g/mol. Its IUPAC name is methyl 3-(2,3-difluorobenzoyl)-9-[[(2R)-oxan-2-yl]methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,3-difluorobenzoyl)-9-[[(2R)-oxan-2-yl]methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
PubChem CID42500977
Molecular FormulaC24H26F2N2O6
Molecular Weight476.48 g/mol
Exact Mass476.18
IUPAC Namemethyl 3-(2,3-difluorobenzoyl)-9-[[(2R)-oxan-2-yl]methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CCN(C(=O)c1cccc(F)c1F)CC2
InChIInChI=1S/C24H26F2N2O6/c1-32-24(31)21-18-8-9-27(23(30)16-6-4-7-17(25)22(16)26)10-11-28(18)20(29)13-19(21)34-14-15-5-2-3-12-33-15/h4,6-7,13,15H,2-3,5,8-12,14H2,1H3/t15-/m1/s1
InChIKeyQEZZNQKIDOONFY-OAHLLOKOSA-N
XLogP2.56
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-(2,3-difluorobenzoyl)-9-[[(2R)-oxan-2-yl]methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate with MolForge

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Related Compounds

methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(3-phenylprop-2-ynoyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 45206856
methyl 3-[(5-acetamidothiophen-2-yl)methyl]-9-[[(2S)-oxan-2-yl]methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26401059
methyl 3-[2-(2-fluorophenyl)acetyl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 45250042
methyl 3-(2,4-dimethylbenzoyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42439992
methyl 3-(1-ethylpyrazole-4-carbonyl)-9-[2-(2-fluorophenyl)ethoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42407870
methyl 3-(2-cyclohexylacetyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26281405
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-fluorobenzoyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42398232
methyl 3-(3-chlorobenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42321041
(2,6-difluorophenyl)-[4-[[(2R)-oxan-2-yl]methyl]piperazin-1-yl]methanone
CID 95258451
(2-fluoro-6-hydroxyphenyl)-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methanone
CID 136532454
methyl 3-[(4R)-2,2-dimethyloxane-4-carbonyl]-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42169461
methyl 3-(2-methoxyacetyl)-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42367685

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-difluorobenzoyl)-9-[[(2R)-oxan-2-yl]methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The IUPAC name of methyl 3-(2,3-difluorobenzoyl)-9-[[(2R)-oxan-2-yl]methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 42500977) is methyl 3-(2,3-difluorobenzoyl)-9-[[(2R)-oxan-2-yl]methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.
What is the SMILES notation for methyl 3-(2,3-difluorobenzoyl)-9-[[(2R)-oxan-2-yl]methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The canonical SMILES for methyl 3-(2,3-difluorobenzoyl)-9-[[(2R)-oxan-2-yl]methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CCN(C(=O)c1cccc(F)c1F)CC2.
What is the InChIKey of methyl 3-(2,3-difluorobenzoyl)-9-[[(2R)-oxan-2-yl]methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The InChIKey is QEZZNQKIDOONFY-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H26F2N2O6/c1-32-24(31)21-18-8-9-27(23(30)16-6-4-7-17(25)22(16)26)10-11-28(18)20(29)13-19(21)34-14-15-5-2-3-12-33-15/h4,6-7,13,15H,2-3,5,8-12,14H2,1H3/t15-/m1/s1.
What are the key properties of methyl 3-(2,3-difluorobenzoyl)-9-[[(2R)-oxan-2-yl]methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
methyl 3-(2,3-difluorobenzoyl)-9-[[(2R)-oxan-2-yl]methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 476.48 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-difluorobenzoyl)-9-[[(2R)-oxan-2-yl]methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 42500977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).