7-amino-10-fluoro-3,6-dihydropyrazolo[4,5-a]acridin-11-one;13-fluoro-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;formic acid;dihydrochloride

C30H20Cl2F2N8O4 — CID 159988123

IUPAC7-amino-10-fluoro-3,6-dihydropyrazolo[4,5-a]acridin-11-one;13-fluoro-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;formic acid;dihydrochloride
SMILESCl.Cl.Nc1ccc(F)c2c(=O)c3c(ccc4[nH]ncc43)[nH]c12.O=CO.O=c1c2c(F)ccc3ncn(c4ccc5[nH]ncc5c14)c32
InChIInChI=1S/C15H7FN4O.C14H9FN4O.CH2O2.2ClH/c16-8-1-2-10-14-13(8)15(21)12-7-5-18-19-9(7)3-4-11(12)20(14)6-17-10;15-7-1-2-8(16)13-12(7)14(20)11-6-5-17-19-9(6)3-4-10(11)18-13;2-1-3;;/h1-6H,(H,18,19);1-5H,16H2,(H,17,19)(H,18,20);1H,(H,2,3);2*1H
InChIKeyRTDDFLRRZLTPGU-UHFFFAOYSA-N
MW665.44 g/mol
LogP5.28
Rot. Bonds

About 7-amino-10-fluoro-3,6-dihydropyrazolo[4,5-a]acridin-11-one;13-fluoro-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;formic acid;dihydrochloride

7-amino-10-fluoro-3,6-dihydropyrazolo[4,5-a]acridin-11-one;13-fluoro-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;formic acid;dihydrochloride (PubChem CID 159988123) has the molecular formula C30H20Cl2F2N8O4 and a molecular weight of 665.44 g/mol. Its IUPAC name is 7-amino-10-fluoro-3,6-dihydropyrazolo[4,5-a]acridin-11-one;13-fluoro-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;formic acid;dihydrochloride.

Molecular Properties

Compound Name7-amino-10-fluoro-3,6-dihydropyrazolo[4,5-a]acridin-11-one;13-fluoro-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;formic acid;dihydrochloride
PubChem CID159988123
Molecular FormulaC30H20Cl2F2N8O4
Molecular Weight665.44 g/mol
Exact Mass664.10
IUPAC Name7-amino-10-fluoro-3,6-dihydropyrazolo[4,5-a]acridin-11-one;13-fluoro-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;formic acid;dihydrochloride
SMILESCl.Cl.Nc1ccc(F)c2c(=O)c3c(ccc4[nH]ncc43)[nH]c12.O=CO.O=c1c2c(F)ccc3ncn(c4ccc5[nH]ncc5c14)c32
InChIInChI=1S/C15H7FN4O.C14H9FN4O.CH2O2.2ClH/c16-8-1-2-10-14-13(8)15(21)12-7-5-18-19-9(7)3-4-11(12)20(14)6-17-10;15-7-1-2-8(16)13-12(7)14(20)11-6-5-17-19-9(6)3-4-10(11)18-13;2-1-3;;/h1-6H,(H,18,19);1-5H,16H2,(H,17,19)(H,18,20);1H,(H,2,3);2*1H
InChIKeyRTDDFLRRZLTPGU-UHFFFAOYSA-N
XLogP5.28
TPSA187.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.44
LogP ≤ 55.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-10-fluoro-3,6-dihydropyrazolo[4,5-a]acridin-11-one;13-fluoro-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;formic acid;dihydrochloride?
The IUPAC name of 7-amino-10-fluoro-3,6-dihydropyrazolo[4,5-a]acridin-11-one;13-fluoro-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;formic acid;dihydrochloride (CID 159988123) is 7-amino-10-fluoro-3,6-dihydropyrazolo[4,5-a]acridin-11-one;13-fluoro-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;formic acid;dihydrochloride.
What is the SMILES notation for 7-amino-10-fluoro-3,6-dihydropyrazolo[4,5-a]acridin-11-one;13-fluoro-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;formic acid;dihydrochloride?
The canonical SMILES for 7-amino-10-fluoro-3,6-dihydropyrazolo[4,5-a]acridin-11-one;13-fluoro-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;formic acid;dihydrochloride is Cl.Cl.Nc1ccc(F)c2c(=O)c3c(ccc4[nH]ncc43)[nH]c12.O=CO.O=c1c2c(F)ccc3ncn(c4ccc5[nH]ncc5c14)c32.
What is the InChIKey of 7-amino-10-fluoro-3,6-dihydropyrazolo[4,5-a]acridin-11-one;13-fluoro-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;formic acid;dihydrochloride?
The InChIKey is RTDDFLRRZLTPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7FN4O.C14H9FN4O.CH2O2.2ClH/c16-8-1-2-10-14-13(8)15(21)12-7-5-18-19-9(7)3-4-11(12)20(14)6-17-10;15-7-1-2-8(16)13-12(7)14(20)11-6-5-17-19-9(6)3-4-10(11)18-13;2-1-3;;/h1-6H,(H,18,19);1-5H,16H2,(H,17,19)(H,18,20);1H,(H,2,3);2*1H.
What are the key properties of 7-amino-10-fluoro-3,6-dihydropyrazolo[4,5-a]acridin-11-one;13-fluoro-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;formic acid;dihydrochloride?
7-amino-10-fluoro-3,6-dihydropyrazolo[4,5-a]acridin-11-one;13-fluoro-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;formic acid;dihydrochloride has a molecular weight of 665.44 g/mol, XLogP of 5.28, 0 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-10-fluoro-3,6-dihydropyrazolo[4,5-a]acridin-11-one;13-fluoro-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;formic acid;dihydrochloride is sourced from PubChem (CID 159988123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).