(E)-3-[7-[(3R)-3-hydroxypyrrolidin-1-yl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide

C27H30N4O4 — CID 171482263

IUPAC(E)-3-[7-[(3R)-3-hydroxypyrrolidin-1-yl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
SMILESCc1oc2ccccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)CCC(N1CC[C@@H](O)C1)C(=O)N2
InChIInChI=1S/C27H30N4O4/c1-17-22(21-5-3-4-6-24(21)35-17)16-30(2)25(33)10-7-18-13-19-8-9-23(31-12-11-20(32)15-31)27(34)29-26(19)28-14-18/h3-7,10,13-14,20,23,32H,8-9,11-12,15-16H2,1-2H3,(H,28,29,34)/b10-7+/t20-,23?/m1/s1
InChIKeyCFKBKOGETXXGDQ-YTQBATCUSA-N
MW474.56 g/mol
LogP3.13
Rot. Bonds5

About (E)-3-[7-[(3R)-3-hydroxypyrrolidin-1-yl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide

(E)-3-[7-[(3R)-3-hydroxypyrrolidin-1-yl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide (PubChem CID 171482263) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is (E)-3-[7-[(3R)-3-hydroxypyrrolidin-1-yl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[7-[(3R)-3-hydroxypyrrolidin-1-yl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
PubChem CID171482263
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name(E)-3-[7-[(3R)-3-hydroxypyrrolidin-1-yl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
SMILESCc1oc2ccccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)CCC(N1CC[C@@H](O)C1)C(=O)N2
InChIInChI=1S/C27H30N4O4/c1-17-22(21-5-3-4-6-24(21)35-17)16-30(2)25(33)10-7-18-13-19-8-9-23(31-12-11-20(32)15-31)27(34)29-26(19)28-14-18/h3-7,10,13-14,20,23,32H,8-9,11-12,15-16H2,1-2H3,(H,28,29,34)/b10-7+/t20-,23?/m1/s1
InChIKeyCFKBKOGETXXGDQ-YTQBATCUSA-N
XLogP3.13
TPSA98.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[7-[(3R)-3-hydroxypyrrolidin-1-yl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide with MolForge

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Related Compounds

N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide
CID 175869610
3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
CID 165369537
(E)-N-methyl-3-[(7R)-7-(methylamino)-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
CID 166542066
(E)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
CID 10474590
3-(7-amino-7-methyl-8-oxo-6,9-dihydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
CID 175869613
(E)-3-(13-amino-10-oxo-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 164917722
(E)-3-[(3R)-3-(hydroxymethyl)-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
CID 146571768
(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide;propane
CID 164917787
N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
CID 66966887
3-(5-amino-7-oxo-8H-1,8-naphthyridin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
CID 91234982
(E)-3-[6-(2-aminoethylamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 164917773
methanesulfonic acid;N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
CID 173018181

Frequently Asked Questions

What is the IUPAC name of (E)-3-[7-[(3R)-3-hydroxypyrrolidin-1-yl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[7-[(3R)-3-hydroxypyrrolidin-1-yl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide (CID 171482263) is (E)-3-[7-[(3R)-3-hydroxypyrrolidin-1-yl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[7-[(3R)-3-hydroxypyrrolidin-1-yl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[7-[(3R)-3-hydroxypyrrolidin-1-yl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide is Cc1oc2ccccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)CCC(N1CC[C@@H](O)C1)C(=O)N2.
What is the InChIKey of (E)-3-[7-[(3R)-3-hydroxypyrrolidin-1-yl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide?
The InChIKey is CFKBKOGETXXGDQ-YTQBATCUSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-17-22(21-5-3-4-6-24(21)35-17)16-30(2)25(33)10-7-18-13-19-8-9-23(31-12-11-20(32)15-31)27(34)29-26(19)28-14-18/h3-7,10,13-14,20,23,32H,8-9,11-12,15-16H2,1-2H3,(H,28,29,34)/b10-7+/t20-,23?/m1/s1.
What are the key properties of (E)-3-[7-[(3R)-3-hydroxypyrrolidin-1-yl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide?
(E)-3-[7-[(3R)-3-hydroxypyrrolidin-1-yl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide has a molecular weight of 474.56 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[7-[(3R)-3-hydroxypyrrolidin-1-yl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 171482263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).