(E)-3-[(3R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide

C28H33N5O4 — CID 156500220

IUPAC(E)-3-[(3R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NC[C@@H](N2C[C@@H](C)O[C@@H](C)C2)C(=O)N3)oc2ccccc12
InChIInChI=1S/C28H33N5O4/c1-17-14-33(15-18(2)36-17)23-13-29-22-11-20(12-30-27(22)31-28(23)35)9-10-26(34)32(4)16-25-19(3)21-7-5-6-8-24(21)37-25/h5-12,17-18,23,29H,13-16H2,1-4H3,(H,30,31,35)/b10-9+/t17-,18+,23-/m1/s1
InChIKeyDAGOPMBJSMEUQB-FAZXCSNRSA-N
MW503.60 g/mol
LogP3.65
Rot. Bonds5

About (E)-3-[(3R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide

(E)-3-[(3R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide (PubChem CID 156500220) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is (E)-3-[(3R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(3R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
PubChem CID156500220
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Name(E)-3-[(3R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NC[C@@H](N2C[C@@H](C)O[C@@H](C)C2)C(=O)N3)oc2ccccc12
InChIInChI=1S/C28H33N5O4/c1-17-14-33(15-18(2)36-17)23-13-29-22-11-20(12-30-27(22)31-28(23)35)9-10-26(34)32(4)16-25-19(3)21-7-5-6-8-24(21)37-25/h5-12,17-18,23,29H,13-16H2,1-4H3,(H,30,31,35)/b10-9+/t17-,18+,23-/m1/s1
InChIKeyDAGOPMBJSMEUQB-FAZXCSNRSA-N
XLogP3.65
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[(3R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[(3R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide (CID 156500220) is (E)-3-[(3R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[(3R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[(3R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NC[C@@H](N2C[C@@H](C)O[C@@H](C)C2)C(=O)N3)oc2ccccc12.
What is the InChIKey of (E)-3-[(3R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide?
The InChIKey is DAGOPMBJSMEUQB-FAZXCSNRSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-17-14-33(15-18(2)36-17)23-13-29-22-11-20(12-30-27(22)31-28(23)35)9-10-26(34)32(4)16-25-19(3)21-7-5-6-8-24(21)37-25/h5-12,17-18,23,29H,13-16H2,1-4H3,(H,30,31,35)/b10-9+/t17-,18+,23-/m1/s1.
What are the key properties of (E)-3-[(3R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide?
(E)-3-[(3R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide has a molecular weight of 503.60 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 156500220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).