2-[[8-chloro-7-fluoro-6-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)isoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C25H21ClF3N7O4 — CID 135343327

IUPAC2-[[8-chloro-7-fluoro-6-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)isoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCOc1ncc(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(CC(F)F)CC5)ncc3c(Cl)c2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C25H21ClF3N7O4/c1-12-16(8-31-25(40-2)24(12)36(38)39)15-5-13-6-19(30-9-17(13)22(26)23(15)29)32-20-7-14-3-4-34(10-18(27)28)21(37)11-35(14)33-20/h5-9,18H,3-4,10-11H2,1-2H3,(H,30,32,33)
InChIKeyOFVLXLDHVISHTH-UHFFFAOYSA-N
MW575.94 g/mol
LogP4.90
Rot. Bonds7

About 2-[[8-chloro-7-fluoro-6-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)isoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

2-[[8-chloro-7-fluoro-6-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)isoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 135343327) has the molecular formula C25H21ClF3N7O4 and a molecular weight of 575.94 g/mol. Its IUPAC name is 2-[[8-chloro-7-fluoro-6-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)isoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name2-[[8-chloro-7-fluoro-6-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)isoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID135343327
Molecular FormulaC25H21ClF3N7O4
Molecular Weight575.94 g/mol
Exact Mass575.13
IUPAC Name2-[[8-chloro-7-fluoro-6-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)isoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCOc1ncc(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(CC(F)F)CC5)ncc3c(Cl)c2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C25H21ClF3N7O4/c1-12-16(8-31-25(40-2)24(12)36(38)39)15-5-13-6-19(30-9-17(13)22(26)23(15)29)32-20-7-14-3-4-34(10-18(27)28)21(37)11-35(14)33-20/h5-9,18H,3-4,10-11H2,1-2H3,(H,30,32,33)
InChIKeyOFVLXLDHVISHTH-UHFFFAOYSA-N
XLogP4.90
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.94
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-chloro-7-fluoro-6-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)isoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of 2-[[8-chloro-7-fluoro-6-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)isoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 135343327) is 2-[[8-chloro-7-fluoro-6-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)isoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.
What is the SMILES notation for 2-[[8-chloro-7-fluoro-6-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)isoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for 2-[[8-chloro-7-fluoro-6-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)isoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is COc1ncc(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(CC(F)F)CC5)ncc3c(Cl)c2F)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-[[8-chloro-7-fluoro-6-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)isoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is OFVLXLDHVISHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N7O4/c1-12-16(8-31-25(40-2)24(12)36(38)39)15-5-13-6-19(30-9-17(13)22(26)23(15)29)32-20-7-14-3-4-34(10-18(27)28)21(37)11-35(14)33-20/h5-9,18H,3-4,10-11H2,1-2H3,(H,30,32,33).
What are the key properties of 2-[[8-chloro-7-fluoro-6-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)isoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
2-[[8-chloro-7-fluoro-6-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)isoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 575.94 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-chloro-7-fluoro-6-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)isoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 135343327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).