(1R,8R,9S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride

C21H24ClN3O3 — CID 171707436

IUPAC(1R,8R,9S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride
SMILESCl.O=C(NCc1ccc2c(c1)CCO2)[C@H]1[C@@H]2CNC[C@@H](C2)c2cccc(=O)n21
InChIInChI=1S/C21H23N3O3.ClH/c25-19-3-1-2-17-15-9-16(12-22-11-15)20(24(17)19)21(26)23-10-13-4-5-18-14(8-13)6-7-27-18;/h1-5,8,15-16,20,22H,6-7,9-12H2,(H,23,26);1H/t15-,16+,20-;/m1./s1
InChIKeyTXGPJPFQEDEVPD-PDDHCYGISA-N
MW401.89 g/mol
LogP1.77
Rot. Bonds3

About (1R,8R,9S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride

(1R,8R,9S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride (PubChem CID 171707436) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is (1R,8R,9S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1R,8R,9S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride
PubChem CID171707436
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name(1R,8R,9S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride
SMILESCl.O=C(NCc1ccc2c(c1)CCO2)[C@H]1[C@@H]2CNC[C@@H](C2)c2cccc(=O)n21
InChIInChI=1S/C21H23N3O3.ClH/c25-19-3-1-2-17-15-9-16(12-22-11-15)20(24(17)19)21(26)23-10-13-4-5-18-14(8-13)6-7-27-18;/h1-5,8,15-16,20,22H,6-7,9-12H2,(H,23,26);1H/t15-,16+,20-;/m1./s1
InChIKeyTXGPJPFQEDEVPD-PDDHCYGISA-N
XLogP1.77
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,8R,9S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidine-3-carboxamide
CID 115159530
N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)acetamide
CID 172658881
2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid
CID 115141351
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-sulfanylacetamide
CID 115167217
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-oxopropanamide
CID 115175685
(E)-4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-oxobut-2-enoic acid
CID 115177230
N-(3,4-dihydro-2H-chromen-6-ylmethyl)cyclobutanecarboxamide
CID 110784247
(2S)-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125443999
3-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzamide
CID 110787066
phenyl N-(2,3-dihydro-1-benzofuran-5-ylmethyl)carbamate
CID 110787080
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-4-carboxamide;hydrochloride
CID 110787070
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-[(3S)-pyrrolidin-3-yl]benzamide
CID 95729073

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride?
The IUPAC name of (1R,8R,9S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride (CID 171707436) is (1R,8R,9S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride.
What is the SMILES notation for (1R,8R,9S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride?
The canonical SMILES for (1R,8R,9S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride is Cl.O=C(NCc1ccc2c(c1)CCO2)[C@H]1[C@@H]2CNC[C@@H](C2)c2cccc(=O)n21.
What is the InChIKey of (1R,8R,9S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride?
The InChIKey is TXGPJPFQEDEVPD-PDDHCYGISA-N. The full InChI is InChI=1S/C21H23N3O3.ClH/c25-19-3-1-2-17-15-9-16(12-22-11-15)20(24(17)19)21(26)23-10-13-4-5-18-14(8-13)6-7-27-18;/h1-5,8,15-16,20,22H,6-7,9-12H2,(H,23,26);1H/t15-,16+,20-;/m1./s1.
What are the key properties of (1R,8R,9S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride?
(1R,8R,9S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride has a molecular weight of 401.89 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride is sourced from PubChem (CID 171707436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).