(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

C28H28ClN5O4 — CID 156500194

IUPAC(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
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@H](N)C(=O)N3)oc2ccc(Oc3cccnc3)cc12.Cl
InChIInChI=1S/C28H27N5O4.ClH/c1-17-22-13-20(36-21-4-3-11-30-15-21)7-9-24(22)37-25(17)16-33(2)26(34)10-5-18-12-19-6-8-23(29)28(35)32-27(19)31-14-18;/h3-5,7,9-15,23H,6,8,16,29H2,1-2H3,(H,31,32,35);1H/b10-5+;/t23-;/m0./s1
InChIKeyJCCRIMJYURJFOC-BVPWUZECSA-N
MW534.02 g/mol
LogP4.63
Rot. Bonds6

About (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

(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 (PubChem CID 156500194) has the molecular formula C28H28ClN5O4 and a molecular weight of 534.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156500194
Molecular FormulaC28H28ClN5O4
Molecular Weight534.02 g/mol
Exact Mass533.18
IUPAC Name(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
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@H](N)C(=O)N3)oc2ccc(Oc3cccnc3)cc12.Cl
InChIInChI=1S/C28H27N5O4.ClH/c1-17-22-13-20(36-21-4-3-11-30-15-21)7-9-24(22)37-25(17)16-33(2)26(34)10-5-18-12-19-6-8-23(29)28(35)32-27(19)31-14-18;/h3-5,7,9-15,23H,6,8,16,29H2,1-2H3,(H,31,32,35);1H/b10-5+;/t23-;/m0./s1
InChIKeyJCCRIMJYURJFOC-BVPWUZECSA-N
XLogP4.63
TPSA123.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.02
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@H](N)C(=O)N3)oc2ccc(Oc3cccnc3)cc12.Cl.
What is the InChIKey of (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?
The InChIKey is JCCRIMJYURJFOC-BVPWUZECSA-N. The full InChI is InChI=1S/C28H27N5O4.ClH/c1-17-22-13-20(36-21-4-3-11-30-15-21)7-9-24(22)37-25(17)16-33(2)26(34)10-5-18-12-19-6-8-23(29)28(35)32-27(19)31-14-18;/h3-5,7,9-15,23H,6,8,16,29H2,1-2H3,(H,31,32,35);1H/b10-5+;/t23-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 534.02 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156500194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).