(2-methoxyphenyl)methylcarbamoyl 4-[2-[bis(trideuteriomethyl)amino]-2-oxoethyl]-9-chloro-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate

C26H26ClN3O8 — CID 177095865

IUPAC(2-methoxyphenyl)methylcarbamoyl 4-[2-[bis(trideuteriomethyl)amino]-2-oxoethyl]-9-chloro-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate
SMILES[2H]C([2H])([2H])N(C(=O)CN1C(=O)c2oc3ccc(Cl)cc3c2OCC1(C)C(=O)OC(=O)NCc1ccccc1OC)C([2H])([2H])[2H]
InChIInChI=1S/C26H26ClN3O8/c1-26(24(33)38-25(34)28-12-15-7-5-6-8-18(15)35-4)14-36-21-17-11-16(27)9-10-19(17)37-22(21)23(32)30(26)13-20(31)29(2)3/h5-11H,12-14H2,1-4H3,(H,28,34)/i2D3,3D3
InChIKeyXSWUXHKQHIJTQH-XERRXZQWSA-N
MW550.00 g/mol
LogP3.23
Rot. Bonds8

About (2-methoxyphenyl)methylcarbamoyl 4-[2-[bis(trideuteriomethyl)amino]-2-oxoethyl]-9-chloro-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate

(2-methoxyphenyl)methylcarbamoyl 4-[2-[bis(trideuteriomethyl)amino]-2-oxoethyl]-9-chloro-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate (PubChem CID 177095865) has the molecular formula C26H26ClN3O8 and a molecular weight of 550.00 g/mol. Its IUPAC name is (2-methoxyphenyl)methylcarbamoyl 4-[2-[bis(trideuteriomethyl)amino]-2-oxoethyl]-9-chloro-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate.

Molecular Properties

Compound Name(2-methoxyphenyl)methylcarbamoyl 4-[2-[bis(trideuteriomethyl)amino]-2-oxoethyl]-9-chloro-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate
PubChem CID177095865
Molecular FormulaC26H26ClN3O8
Molecular Weight550.00 g/mol
Exact Mass549.18
IUPAC Name(2-methoxyphenyl)methylcarbamoyl 4-[2-[bis(trideuteriomethyl)amino]-2-oxoethyl]-9-chloro-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate
SMILES[2H]C([2H])([2H])N(C(=O)CN1C(=O)c2oc3ccc(Cl)cc3c2OCC1(C)C(=O)OC(=O)NCc1ccccc1OC)C([2H])([2H])[2H]
InChIInChI=1S/C26H26ClN3O8/c1-26(24(33)38-25(34)28-12-15-7-5-6-8-18(15)35-4)14-36-21-17-11-16(27)9-10-19(17)37-22(21)23(32)30(26)13-20(31)29(2)3/h5-11H,12-14H2,1-4H3,(H,28,34)/i2D3,3D3
InChIKeyXSWUXHKQHIJTQH-XERRXZQWSA-N
XLogP3.23
TPSA127.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.00
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2-methoxyphenyl)methylcarbamoyl 4-[2-[bis(trideuteriomethyl)amino]-2-oxoethyl]-9-chloro-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate with MolForge

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Related Compounds

2-[9-chloro-3-[(2-methoxyphenyl)methylcarbamoyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepin-4-yl]acetic acid
CID 169127367
11-[2-(dimethylamino)-2-oxoethyl]-12-[(2-methoxyphenyl)methylcarbamoyl]-12-methyl-10-oxo-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-5-carboxylic acid
CID 169127226
(3S)-4-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
CID 92891579
(3R)-8-bromo-4-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
CID 169127286
N-[(5-chloro-4-fluoro-2-methoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
CID 169127241
N-[(2,4-dichloro-6-methoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
CID 169127268
hydrogen peroxide;N-[(2-hydroxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide;vanadium
CID 169127441
[(1S)-1-phenylethyl]carbamoyl (3R)-4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-8-(1,3-oxazol-2-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate
CID 177095888
8-(4-cyano-1,3-oxazol-2-yl)-4-[2-(dimethylamino)-2-oxoethyl]-N-[(3-methoxy-2-pyridinyl)methyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
CID 169127433
CID 169127218
CID 169127218
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2629966
2-(5-chloroindol-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 39351923

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)methylcarbamoyl 4-[2-[bis(trideuteriomethyl)amino]-2-oxoethyl]-9-chloro-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate?
The IUPAC name of (2-methoxyphenyl)methylcarbamoyl 4-[2-[bis(trideuteriomethyl)amino]-2-oxoethyl]-9-chloro-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate (CID 177095865) is (2-methoxyphenyl)methylcarbamoyl 4-[2-[bis(trideuteriomethyl)amino]-2-oxoethyl]-9-chloro-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate.
What is the SMILES notation for (2-methoxyphenyl)methylcarbamoyl 4-[2-[bis(trideuteriomethyl)amino]-2-oxoethyl]-9-chloro-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate?
The canonical SMILES for (2-methoxyphenyl)methylcarbamoyl 4-[2-[bis(trideuteriomethyl)amino]-2-oxoethyl]-9-chloro-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate is [2H]C([2H])([2H])N(C(=O)CN1C(=O)c2oc3ccc(Cl)cc3c2OCC1(C)C(=O)OC(=O)NCc1ccccc1OC)C([2H])([2H])[2H].
What is the InChIKey of (2-methoxyphenyl)methylcarbamoyl 4-[2-[bis(trideuteriomethyl)amino]-2-oxoethyl]-9-chloro-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate?
The InChIKey is XSWUXHKQHIJTQH-XERRXZQWSA-N. The full InChI is InChI=1S/C26H26ClN3O8/c1-26(24(33)38-25(34)28-12-15-7-5-6-8-18(15)35-4)14-36-21-17-11-16(27)9-10-19(17)37-22(21)23(32)30(26)13-20(31)29(2)3/h5-11H,12-14H2,1-4H3,(H,28,34)/i2D3,3D3.
What are the key properties of (2-methoxyphenyl)methylcarbamoyl 4-[2-[bis(trideuteriomethyl)amino]-2-oxoethyl]-9-chloro-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate?
(2-methoxyphenyl)methylcarbamoyl 4-[2-[bis(trideuteriomethyl)amino]-2-oxoethyl]-9-chloro-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate has a molecular weight of 550.00 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)methylcarbamoyl 4-[2-[bis(trideuteriomethyl)amino]-2-oxoethyl]-9-chloro-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate is sourced from PubChem (CID 177095865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).