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

C24H31N3O6S — CID 26401059

IUPACmethyl 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
SMILESCOC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CCN(Cc1ccc(NC(C)=O)s1)CC2
InChIInChI=1S/C24H31N3O6S/c1-16(28)25-21-7-6-18(34-21)14-26-9-8-19-23(24(30)31-2)20(13-22(29)27(19)11-10-26)33-15-17-5-3-4-12-32-17/h6-7,13,17H,3-5,8-12,14-15H2,1-2H3,(H,25,28)/t17-/m0/s1
InChIKeyQLXRAPXRZJHRMK-KRWDZBQOSA-N
MW489.59 g/mol
LogP2.66
Rot. Bonds7

About 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

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 (PubChem CID 26401059) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID26401059
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Namemethyl 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
SMILESCOC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CCN(Cc1ccc(NC(C)=O)s1)CC2
InChIInChI=1S/C24H31N3O6S/c1-16(28)25-21-7-6-18(34-21)14-26-9-8-19-23(24(30)31-2)20(13-22(29)27(19)11-10-26)33-15-17-5-3-4-12-32-17/h6-7,13,17H,3-5,8-12,14-15H2,1-2H3,(H,25,28)/t17-/m0/s1
InChIKeyQLXRAPXRZJHRMK-KRWDZBQOSA-N
XLogP2.66
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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CID 45206856
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
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CID 26340971
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-[[3-(2-hydroxyethoxy)phenyl]methyl]-7-oxo-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 28956743
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CID 29150499
N-[5-[[4-[(4S)-2,5-dioxo-1-[[(2S)-oxolan-2-yl]methyl]-4-propylimidazolidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide
CID 26278516
methyl 3-(1,3-benzothiazol-2-ylmethyl)-7-oxo-9-(2-pyridin-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
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methyl 4-methyl-2-(oxolan-2-ylmethoxy)pyridine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CCN(Cc1ccc(NC(C)=O)s1)CC2.
What is the InChIKey of 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?
The InChIKey is QLXRAPXRZJHRMK-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-16(28)25-21-7-6-18(34-21)14-26-9-8-19-23(24(30)31-2)20(13-22(29)27(19)11-10-26)33-15-17-5-3-4-12-32-17/h6-7,13,17H,3-5,8-12,14-15H2,1-2H3,(H,25,28)/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 489.59 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 26401059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).