7-[7-fluoro-3-[[6-(2-morpholin-4-ylethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid

C31H33FN8O5 — CID 159704100

IUPAC7-[7-fluoro-3-[[6-(2-morpholin-4-ylethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(CCN4CCOCC4)CC5)ncc3cc2F)cnc2c1N(C(=O)O)CCO2
InChIInChI=1S/C31H33FN8O5/c1-19-24(17-34-30-29(19)39(31(42)43)8-11-45-30)23-12-20-14-26(33-16-21(20)13-25(23)32)35-27-15-22-2-3-38(28(41)18-40(22)36-27)5-4-37-6-9-44-10-7-37/h12-17H,2-11,18H2,1H3,(H,42,43)(H,33,35,36)
InChIKeyMXZKGTBDYZYUSU-UHFFFAOYSA-N
MW616.65 g/mol
LogP3.28
Rot. Bonds6

About 7-[7-fluoro-3-[[6-(2-morpholin-4-ylethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid

7-[7-fluoro-3-[[6-(2-morpholin-4-ylethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (PubChem CID 159704100) has the molecular formula C31H33FN8O5 and a molecular weight of 616.65 g/mol. Its IUPAC name is 7-[7-fluoro-3-[[6-(2-morpholin-4-ylethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid.

Molecular Properties

Compound Name7-[7-fluoro-3-[[6-(2-morpholin-4-ylethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
PubChem CID159704100
Molecular FormulaC31H33FN8O5
Molecular Weight616.65 g/mol
Exact Mass616.26
IUPAC Name7-[7-fluoro-3-[[6-(2-morpholin-4-ylethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(CCN4CCOCC4)CC5)ncc3cc2F)cnc2c1N(C(=O)O)CCO2
InChIInChI=1S/C31H33FN8O5/c1-19-24(17-34-30-29(19)39(31(42)43)8-11-45-30)23-12-20-14-26(33-16-21(20)13-25(23)32)35-27-15-22-2-3-38(28(41)18-40(22)36-27)5-4-37-6-9-44-10-7-37/h12-17H,2-11,18H2,1H3,(H,42,43)(H,33,35,36)
InChIKeyMXZKGTBDYZYUSU-UHFFFAOYSA-N
XLogP3.28
TPSA138.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.65
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-[7-fluoro-3-[[6-(2-morpholin-4-ylethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[7-fluoro-3-[[6-(2-morpholin-4-ylethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?
The IUPAC name of 7-[7-fluoro-3-[[6-(2-morpholin-4-ylethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (CID 159704100) is 7-[7-fluoro-3-[[6-(2-morpholin-4-ylethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid.
What is the SMILES notation for 7-[7-fluoro-3-[[6-(2-morpholin-4-ylethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?
The canonical SMILES for 7-[7-fluoro-3-[[6-(2-morpholin-4-ylethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid is Cc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(CCN4CCOCC4)CC5)ncc3cc2F)cnc2c1N(C(=O)O)CCO2.
What is the InChIKey of 7-[7-fluoro-3-[[6-(2-morpholin-4-ylethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?
The InChIKey is MXZKGTBDYZYUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN8O5/c1-19-24(17-34-30-29(19)39(31(42)43)8-11-45-30)23-12-20-14-26(33-16-21(20)13-25(23)32)35-27-15-22-2-3-38(28(41)18-40(22)36-27)5-4-37-6-9-44-10-7-37/h12-17H,2-11,18H2,1H3,(H,42,43)(H,33,35,36).
What are the key properties of 7-[7-fluoro-3-[[6-(2-morpholin-4-ylethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?
7-[7-fluoro-3-[[6-(2-morpholin-4-ylethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid has a molecular weight of 616.65 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-fluoro-3-[[6-(2-morpholin-4-ylethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid is sourced from PubChem (CID 159704100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).