2-amino-6-fluoro-8-[1-oxo-2-(2-pyrazol-1-ylethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C31H33FN6O2 — CID 138463881

IUPAC2-amino-6-fluoro-8-[1-oxo-2-(2-pyrazol-1-ylethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2c(F)cc(-c3ccc4c(=O)n(CCn5cccn5)ccc4c3)cc2N=C(N)C1
InChIInChI=1S/C31H33FN6O2/c1-3-10-36(11-4-2)30(39)24-17-26-27(32)18-23(19-28(26)35-29(33)20-24)21-6-7-25-22(16-21)8-13-37(31(25)40)14-15-38-12-5-9-34-38/h5-9,12-13,16-19H,3-4,10-11,14-15,20H2,1-2H3,(H2,33,35)
InChIKeySNRBOPGUSCNMCF-UHFFFAOYSA-N
MW540.64 g/mol
LogP5.13
Rot. Bonds9

About 2-amino-6-fluoro-8-[1-oxo-2-(2-pyrazol-1-ylethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-6-fluoro-8-[1-oxo-2-(2-pyrazol-1-ylethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138463881) has the molecular formula C31H33FN6O2 and a molecular weight of 540.64 g/mol. Its IUPAC name is 2-amino-6-fluoro-8-[1-oxo-2-(2-pyrazol-1-ylethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-6-fluoro-8-[1-oxo-2-(2-pyrazol-1-ylethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID138463881
Molecular FormulaC31H33FN6O2
Molecular Weight540.64 g/mol
Exact Mass540.26
IUPAC Name2-amino-6-fluoro-8-[1-oxo-2-(2-pyrazol-1-ylethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2c(F)cc(-c3ccc4c(=O)n(CCn5cccn5)ccc4c3)cc2N=C(N)C1
InChIInChI=1S/C31H33FN6O2/c1-3-10-36(11-4-2)30(39)24-17-26-27(32)18-23(19-28(26)35-29(33)20-24)21-6-7-25-22(16-21)8-13-37(31(25)40)14-15-38-12-5-9-34-38/h5-9,12-13,16-19H,3-4,10-11,14-15,20H2,1-2H3,(H2,33,35)
InChIKeySNRBOPGUSCNMCF-UHFFFAOYSA-N
XLogP5.13
TPSA98.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-8-[1-oxo-2-(2-pyrazol-1-ylethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-6-fluoro-8-[1-oxo-2-(2-pyrazol-1-ylethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138463881) is 2-amino-6-fluoro-8-[1-oxo-2-(2-pyrazol-1-ylethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-6-fluoro-8-[1-oxo-2-(2-pyrazol-1-ylethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-6-fluoro-8-[1-oxo-2-(2-pyrazol-1-ylethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2c(F)cc(-c3ccc4c(=O)n(CCn5cccn5)ccc4c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-6-fluoro-8-[1-oxo-2-(2-pyrazol-1-ylethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is SNRBOPGUSCNMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O2/c1-3-10-36(11-4-2)30(39)24-17-26-27(32)18-23(19-28(26)35-29(33)20-24)21-6-7-25-22(16-21)8-13-37(31(25)40)14-15-38-12-5-9-34-38/h5-9,12-13,16-19H,3-4,10-11,14-15,20H2,1-2H3,(H2,33,35).
What are the key properties of 2-amino-6-fluoro-8-[1-oxo-2-(2-pyrazol-1-ylethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-6-fluoro-8-[1-oxo-2-(2-pyrazol-1-ylethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 540.64 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-8-[1-oxo-2-(2-pyrazol-1-ylethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138463881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).