(E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[(2R,3S)-3-amino-2-methyl-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methylprop-2-enamide

C23H26N6O3 — CID 156500262

IUPAC(E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[(2R,3S)-3-amino-2-methyl-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methylprop-2-enamide
SMILESCc1oc2c(N)cccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)N[C@H](C)[C@H](N)C(=O)N2
InChIInChI=1S/C23H26N6O3/c1-12-20(25)23(31)28-22-18(27-12)9-14(10-26-22)7-8-19(30)29(3)11-16-13(2)32-21-15(16)5-4-6-17(21)24/h4-10,12,20,27H,11,24-25H2,1-3H3,(H,26,28,31)/b8-7+/t12-,20+/m1/s1
InChIKeyJKEAIDRNDJHWBI-IGHNWBDASA-N
MW434.50 g/mol
LogP2.47
Rot. Bonds4

About (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[(2R,3S)-3-amino-2-methyl-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methylprop-2-enamide

(E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[(2R,3S)-3-amino-2-methyl-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methylprop-2-enamide (PubChem CID 156500262) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[(2R,3S)-3-amino-2-methyl-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[(2R,3S)-3-amino-2-methyl-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methylprop-2-enamide
PubChem CID156500262
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name(E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[(2R,3S)-3-amino-2-methyl-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methylprop-2-enamide
SMILESCc1oc2c(N)cccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)N[C@H](C)[C@H](N)C(=O)N2
InChIInChI=1S/C23H26N6O3/c1-12-20(25)23(31)28-22-18(27-12)9-14(10-26-22)7-8-19(30)29(3)11-16-13(2)32-21-15(16)5-4-6-17(21)24/h4-10,12,20,27H,11,24-25H2,1-3H3,(H,26,28,31)/b8-7+/t12-,20+/m1/s1
InChIKeyJKEAIDRNDJHWBI-IGHNWBDASA-N
XLogP2.47
TPSA139.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[(2R,3S)-3-amino-2-methyl-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[(2R,3S)-3-amino-2-methyl-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methylprop-2-enamide (CID 156500262) is (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[(2R,3S)-3-amino-2-methyl-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[(2R,3S)-3-amino-2-methyl-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[(2R,3S)-3-amino-2-methyl-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methylprop-2-enamide is Cc1oc2c(N)cccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)N[C@H](C)[C@H](N)C(=O)N2.
What is the InChIKey of (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[(2R,3S)-3-amino-2-methyl-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methylprop-2-enamide?
The InChIKey is JKEAIDRNDJHWBI-IGHNWBDASA-N. The full InChI is InChI=1S/C23H26N6O3/c1-12-20(25)23(31)28-22-18(27-12)9-14(10-26-22)7-8-19(30)29(3)11-16-13(2)32-21-15(16)5-4-6-17(21)24/h4-10,12,20,27H,11,24-25H2,1-3H3,(H,26,28,31)/b8-7+/t12-,20+/m1/s1.
What are the key properties of (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[(2R,3S)-3-amino-2-methyl-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methylprop-2-enamide?
(E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[(2R,3S)-3-amino-2-methyl-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methylprop-2-enamide has a molecular weight of 434.50 g/mol, XLogP of 2.47, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[(2R,3S)-3-amino-2-methyl-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 156500262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).