4-amino-7-chloro-N-[(3S)-6-[2-(3-chloro-1-methylpyrazol-4-yl)ethynyl]-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide

C27H21Cl2N5O3 — CID 176689391

IUPAC4-amino-7-chloro-N-[(3S)-6-[2-(3-chloro-1-methylpyrazol-4-yl)ethynyl]-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
SMILESCN(C(=O)c1cc2c3c(c(N)nc2cc1Cl)COC3)[C@@H]1COc2cc(C#Cc3cn(C)nc3Cl)ccc21
InChIInChI=1S/C27H21Cl2N5O3/c1-33-10-15(25(29)32-33)5-3-14-4-6-16-23(13-37-24(16)7-14)34(2)27(35)18-8-17-19-11-36-12-20(19)26(30)31-22(17)9-21(18)28/h4,6-10,23H,11-13H2,1-2H3,(H2,30,31)/t23-/m1/s1
InChIKeyOXGONDJIKMOXDG-HSZRJFAPSA-N
MW534.40 g/mol
LogP4.49
Rot. Bonds2

About 4-amino-7-chloro-N-[(3S)-6-[2-(3-chloro-1-methylpyrazol-4-yl)ethynyl]-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide

4-amino-7-chloro-N-[(3S)-6-[2-(3-chloro-1-methylpyrazol-4-yl)ethynyl]-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide (PubChem CID 176689391) has the molecular formula C27H21Cl2N5O3 and a molecular weight of 534.40 g/mol. Its IUPAC name is 4-amino-7-chloro-N-[(3S)-6-[2-(3-chloro-1-methylpyrazol-4-yl)ethynyl]-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-7-chloro-N-[(3S)-6-[2-(3-chloro-1-methylpyrazol-4-yl)ethynyl]-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
PubChem CID176689391
Molecular FormulaC27H21Cl2N5O3
Molecular Weight534.40 g/mol
Exact Mass533.10
IUPAC Name4-amino-7-chloro-N-[(3S)-6-[2-(3-chloro-1-methylpyrazol-4-yl)ethynyl]-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
SMILESCN(C(=O)c1cc2c3c(c(N)nc2cc1Cl)COC3)[C@@H]1COc2cc(C#Cc3cn(C)nc3Cl)ccc21
InChIInChI=1S/C27H21Cl2N5O3/c1-33-10-15(25(29)32-33)5-3-14-4-6-16-23(13-37-24(16)7-14)34(2)27(35)18-8-17-19-11-36-12-20(19)26(30)31-22(17)9-21(18)28/h4,6-10,23H,11-13H2,1-2H3,(H2,30,31)/t23-/m1/s1
InChIKeyOXGONDJIKMOXDG-HSZRJFAPSA-N
XLogP4.49
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.40
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-7-chloro-N-[(3S)-6-[2-(3-chloro-1-methylpyrazol-4-yl)ethynyl]-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-chloro-N-[(3S)-6-[2-(3-chloro-1-methylpyrazol-4-yl)ethynyl]-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
The IUPAC name of 4-amino-7-chloro-N-[(3S)-6-[2-(3-chloro-1-methylpyrazol-4-yl)ethynyl]-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide (CID 176689391) is 4-amino-7-chloro-N-[(3S)-6-[2-(3-chloro-1-methylpyrazol-4-yl)ethynyl]-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide.
What is the SMILES notation for 4-amino-7-chloro-N-[(3S)-6-[2-(3-chloro-1-methylpyrazol-4-yl)ethynyl]-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
The canonical SMILES for 4-amino-7-chloro-N-[(3S)-6-[2-(3-chloro-1-methylpyrazol-4-yl)ethynyl]-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide is CN(C(=O)c1cc2c3c(c(N)nc2cc1Cl)COC3)[C@@H]1COc2cc(C#Cc3cn(C)nc3Cl)ccc21.
What is the InChIKey of 4-amino-7-chloro-N-[(3S)-6-[2-(3-chloro-1-methylpyrazol-4-yl)ethynyl]-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
The InChIKey is OXGONDJIKMOXDG-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H21Cl2N5O3/c1-33-10-15(25(29)32-33)5-3-14-4-6-16-23(13-37-24(16)7-14)34(2)27(35)18-8-17-19-11-36-12-20(19)26(30)31-22(17)9-21(18)28/h4,6-10,23H,11-13H2,1-2H3,(H2,30,31)/t23-/m1/s1.
What are the key properties of 4-amino-7-chloro-N-[(3S)-6-[2-(3-chloro-1-methylpyrazol-4-yl)ethynyl]-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
4-amino-7-chloro-N-[(3S)-6-[2-(3-chloro-1-methylpyrazol-4-yl)ethynyl]-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide has a molecular weight of 534.40 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-chloro-N-[(3S)-6-[2-(3-chloro-1-methylpyrazol-4-yl)ethynyl]-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide is sourced from PubChem (CID 176689391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).