4-[8-amino-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-3-fluoro-5-methylbenzamide

C24H22FN7O2 — CID 135343612

IUPAC4-[8-amino-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-3-fluoro-5-methylbenzamide
SMILESCc1cc(C(N)=O)cc(F)c1-c1cc(N)c2cnc(Nc3cc4n(n3)CC(=O)NCC4)cc2c1
InChIInChI=1S/C24H22FN7O2/c1-12-4-15(24(27)34)6-18(25)23(12)14-5-13-8-20(29-10-17(13)19(26)7-14)30-21-9-16-2-3-28-22(33)11-32(16)31-21/h4-10H,2-3,11,26H2,1H3,(H2,27,34)(H,28,33)(H,29,30,31)
InChIKeyUHROJALXZTZWBF-UHFFFAOYSA-N
MW459.49 g/mol
LogP2.64
Rot. Bonds4

About 4-[8-amino-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-3-fluoro-5-methylbenzamide

4-[8-amino-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-3-fluoro-5-methylbenzamide (PubChem CID 135343612) has the molecular formula C24H22FN7O2 and a molecular weight of 459.49 g/mol. Its IUPAC name is 4-[8-amino-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-3-fluoro-5-methylbenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-3-fluoro-5-methylbenzamide
PubChem CID135343612
Molecular FormulaC24H22FN7O2
Molecular Weight459.49 g/mol
Exact Mass459.18
IUPAC Name4-[8-amino-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-3-fluoro-5-methylbenzamide
SMILESCc1cc(C(N)=O)cc(F)c1-c1cc(N)c2cnc(Nc3cc4n(n3)CC(=O)NCC4)cc2c1
InChIInChI=1S/C24H22FN7O2/c1-12-4-15(24(27)34)6-18(25)23(12)14-5-13-8-20(29-10-17(13)19(26)7-14)30-21-9-16-2-3-28-22(33)11-32(16)31-21/h4-10H,2-3,11,26H2,1H3,(H2,27,34)(H,28,33)(H,29,30,31)
InChIKeyUHROJALXZTZWBF-UHFFFAOYSA-N
XLogP2.64
TPSA140.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-3-fluoro-5-methylbenzamide?
The IUPAC name of 4-[8-amino-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-3-fluoro-5-methylbenzamide (CID 135343612) is 4-[8-amino-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-3-fluoro-5-methylbenzamide.
What is the SMILES notation for 4-[8-amino-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-3-fluoro-5-methylbenzamide?
The canonical SMILES for 4-[8-amino-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-3-fluoro-5-methylbenzamide is Cc1cc(C(N)=O)cc(F)c1-c1cc(N)c2cnc(Nc3cc4n(n3)CC(=O)NCC4)cc2c1.
What is the InChIKey of 4-[8-amino-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-3-fluoro-5-methylbenzamide?
The InChIKey is UHROJALXZTZWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O2/c1-12-4-15(24(27)34)6-18(25)23(12)14-5-13-8-20(29-10-17(13)19(26)7-14)30-21-9-16-2-3-28-22(33)11-32(16)31-21/h4-10H,2-3,11,26H2,1H3,(H2,27,34)(H,28,33)(H,29,30,31).
What are the key properties of 4-[8-amino-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-3-fluoro-5-methylbenzamide?
4-[8-amino-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-3-fluoro-5-methylbenzamide has a molecular weight of 459.49 g/mol, XLogP of 2.64, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-3-fluoro-5-methylbenzamide is sourced from PubChem (CID 135343612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).