(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

C24H25BrN2O6 — CID 169127286

IUPAC(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
SMILESCOCCN1C(=O)c2oc3cc(Br)ccc3c2OC[C@]1(C)C(=O)NCc1ccccc1OC
InChIInChI=1S/C24H25BrN2O6/c1-24(23(29)26-13-15-6-4-5-7-18(15)31-3)14-32-20-17-9-8-16(25)12-19(17)33-21(20)22(28)27(24)10-11-30-2/h4-9,12H,10-11,13-14H2,1-3H3,(H,26,29)/t24-/m1/s1
InChIKeySAEHCSOWASWDMH-XMMPIXPASA-N
MW517.38 g/mol
LogP3.76
Rot. Bonds7

About (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

(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 (PubChem CID 169127286) has the molecular formula C24H25BrN2O6 and a molecular weight of 517.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169127286
Molecular FormulaC24H25BrN2O6
Molecular Weight517.38 g/mol
Exact Mass516.09
IUPAC Name(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
SMILESCOCCN1C(=O)c2oc3cc(Br)ccc3c2OC[C@]1(C)C(=O)NCc1ccccc1OC
InChIInChI=1S/C24H25BrN2O6/c1-24(23(29)26-13-15-6-4-5-7-18(15)31-3)14-32-20-17-9-8-16(25)12-19(17)33-21(20)22(28)27(24)10-11-30-2/h4-9,12H,10-11,13-14H2,1-3H3,(H,26,29)/t24-/m1/s1
InChIKeySAEHCSOWASWDMH-XMMPIXPASA-N
XLogP3.76
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
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
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
(3S)-3-N-[(2-fluoro-6-methoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-8-N-(3-methyloxetan-3-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3,8-dicarboxamide
CID 169127198
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
(6R)-5-(2-methoxyethyl)-2-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92739255
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
(2R)-N-(2-methoxyethyl)-1-[(2-methoxyphenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 92731014
(3R)-N,2-bis[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740147
(3R)-2-ethyl-N-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740158

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCN1C(=O)c2oc3cc(Br)ccc3c2OC[C@]1(C)C(=O)NCc1ccccc1OC.
What is the InChIKey of (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?
The InChIKey is SAEHCSOWASWDMH-XMMPIXPASA-N. The full InChI is InChI=1S/C24H25BrN2O6/c1-24(23(29)26-13-15-6-4-5-7-18(15)31-3)14-32-20-17-9-8-16(25)12-19(17)33-21(20)22(28)27(24)10-11-30-2/h4-9,12H,10-11,13-14H2,1-3H3,(H,26,29)/t24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 517.38 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169127286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).