(E)-3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-[(7-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;hydrochloride

C23H24ClFN4O3 — CID 156500082

IUPAC(E)-3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-[(7-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;hydrochloride
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(N)C(=O)N3)oc2c(F)cccc12.Cl
InChIInChI=1S/C23H23FN4O3.ClH/c1-13-16-4-3-5-17(24)21(16)31-19(13)12-28(2)20(29)9-6-14-10-15-7-8-18(25)23(30)27-22(15)26-11-14;/h3-6,9-11,18H,7-8,12,25H2,1-2H3,(H,26,27,30);1H/b9-6+;
InChIKeyPCUJCDKXSMZWFE-MLBSPLJJSA-N
MW458.92 g/mol
LogP3.58
Rot. Bonds4

About (E)-3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-[(7-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;hydrochloride

(E)-3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-[(7-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;hydrochloride (PubChem CID 156500082) has the molecular formula C23H24ClFN4O3 and a molecular weight of 458.92 g/mol. Its IUPAC name is (E)-3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-[(7-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-[(7-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;hydrochloride
PubChem CID156500082
Molecular FormulaC23H24ClFN4O3
Molecular Weight458.92 g/mol
Exact Mass458.15
IUPAC Name(E)-3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-[(7-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;hydrochloride
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(N)C(=O)N3)oc2c(F)cccc12.Cl
InChIInChI=1S/C23H23FN4O3.ClH/c1-13-16-4-3-5-17(24)21(16)31-19(13)12-28(2)20(29)9-6-14-10-15-7-8-18(25)23(30)27-22(15)26-11-14;/h3-6,9-11,18H,7-8,12,25H2,1-2H3,(H,26,27,30);1H/b9-6+;
InChIKeyPCUJCDKXSMZWFE-MLBSPLJJSA-N
XLogP3.58
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide
CID 156500202
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)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(4-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide
CID 156500221
(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-5-pyridin-3-yloxy-1-benzofuran-2-yl)methyl]prop-2-enamide;hydrochloride
CID 156500194
3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide
CID 165369556
3-[(3R)-3-amino-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 176732537
(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
(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
(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
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;2,2,2-trifluoroacetic acid
CID 66780920
N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
CID 66967125
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-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-[(7-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;hydrochloride?
The IUPAC name of (E)-3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-[(7-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;hydrochloride (CID 156500082) is (E)-3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-[(7-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-[(7-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;hydrochloride?
The canonical SMILES for (E)-3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-[(7-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;hydrochloride is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(N)C(=O)N3)oc2c(F)cccc12.Cl.
What is the InChIKey of (E)-3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-[(7-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;hydrochloride?
The InChIKey is PCUJCDKXSMZWFE-MLBSPLJJSA-N. The full InChI is InChI=1S/C23H23FN4O3.ClH/c1-13-16-4-3-5-17(24)21(16)31-19(13)12-28(2)20(29)9-6-14-10-15-7-8-18(25)23(30)27-22(15)26-11-14;/h3-6,9-11,18H,7-8,12,25H2,1-2H3,(H,26,27,30);1H/b9-6+;.
What are the key properties of (E)-3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-[(7-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;hydrochloride?
(E)-3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-[(7-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;hydrochloride has a molecular weight of 458.92 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-[(7-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;hydrochloride is sourced from PubChem (CID 156500082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).