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

C28H26N6O7 — CID 169127433

IUPAC8-(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
SMILESCOc1cccnc1CNC(=O)C1(C)COc2c(oc3cc(-c4nc(C#N)co4)ccc23)C(=O)N1CC(=O)N(C)C
InChIInChI=1S/C28H26N6O7/c1-28(27(37)31-12-19-20(38-4)6-5-9-30-19)15-40-23-18-8-7-16(25-32-17(11-29)14-39-25)10-21(18)41-24(23)26(36)34(28)13-22(35)33(2)3/h5-10,14H,12-13,15H2,1-4H3,(H,31,37)
InChIKeyBFQUAQPACDSNLR-UHFFFAOYSA-N
MW558.55 g/mol
LogP2.36
Rot. Bonds7

About 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

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 (PubChem CID 169127433) has the molecular formula C28H26N6O7 and a molecular weight of 558.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID169127433
Molecular FormulaC28H26N6O7
Molecular Weight558.55 g/mol
Exact Mass558.19
IUPAC Name8-(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
SMILESCOc1cccnc1CNC(=O)C1(C)COc2c(oc3cc(-c4nc(C#N)co4)ccc23)C(=O)N1CC(=O)N(C)C
InChIInChI=1S/C28H26N6O7/c1-28(27(37)31-12-19-20(38-4)6-5-9-30-19)15-40-23-18-8-7-16(25-32-17(11-29)14-39-25)10-21(18)41-24(23)26(36)34(28)13-22(35)33(2)3/h5-10,14H,12-13,15H2,1-4H3,(H,31,37)
InChIKeyBFQUAQPACDSNLR-UHFFFAOYSA-N
XLogP2.36
TPSA164.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.55
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccnc1CNC(=O)C1(C)COc2c(oc3cc(-c4nc(C#N)co4)ccc23)C(=O)N1CC(=O)N(C)C.
What is the InChIKey of 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?
The InChIKey is BFQUAQPACDSNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O7/c1-28(27(37)31-12-19-20(38-4)6-5-9-30-19)15-40-23-18-8-7-16(25-32-17(11-29)14-39-25)10-21(18)41-24(23)26(36)34(28)13-22(35)33(2)3/h5-10,14H,12-13,15H2,1-4H3,(H,31,37).
What are the key properties of 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?
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 has a molecular weight of 558.55 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169127433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).