2-[[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C26H26FN7O2 — CID 146310277

IUPAC2-[[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C)CC5)ncc3cc2F)cnc2c1N(C)CCO2
InChIInChI=1S/C26H26FN7O2/c1-15-20(13-29-26-25(15)33(3)6-7-36-26)19-8-16-10-22(28-12-17(16)9-21(19)27)30-23-11-18-4-5-32(2)24(35)14-34(18)31-23/h8-13H,4-7,14H2,1-3H3,(H,28,30,31)
InChIKeyHPSWLJKXUBKPDH-UHFFFAOYSA-N
MW487.54 g/mol
LogP3.53
Rot. Bonds3

About 2-[[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

2-[[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 146310277) has the molecular formula C26H26FN7O2 and a molecular weight of 487.54 g/mol. Its IUPAC name is 2-[[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name2-[[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID146310277
Molecular FormulaC26H26FN7O2
Molecular Weight487.54 g/mol
Exact Mass487.21
IUPAC Name2-[[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C)CC5)ncc3cc2F)cnc2c1N(C)CCO2
InChIInChI=1S/C26H26FN7O2/c1-15-20(13-29-26-25(15)33(3)6-7-36-26)19-8-16-10-22(28-12-17(16)9-21(19)27)30-23-11-18-4-5-32(2)24(35)14-34(18)31-23/h8-13H,4-7,14H2,1-3H3,(H,28,30,31)
InChIKeyHPSWLJKXUBKPDH-UHFFFAOYSA-N
XLogP3.53
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of 2-[[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 146310277) is 2-[[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.
What is the SMILES notation for 2-[[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for 2-[[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is Cc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C)CC5)ncc3cc2F)cnc2c1N(C)CCO2.
What is the InChIKey of 2-[[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is HPSWLJKXUBKPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O2/c1-15-20(13-29-26-25(15)33(3)6-7-36-26)19-8-16-10-22(28-12-17(16)9-21(19)27)30-23-11-18-4-5-32(2)24(35)14-34(18)31-23/h8-13H,4-7,14H2,1-3H3,(H,28,30,31).
What are the key properties of 2-[[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
2-[[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 487.54 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 146310277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).