2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-[1-(2-hydroxyethanimidoyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;dihydrochloride

C108H99Cl2FN20O4 — CID 158072757

About 2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-[1-(2-hydroxyethanimidoyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;dihydrochloride

2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-[1-(2-hydroxyethanimidoyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;dihydrochloride (PubChem CID 158072757) has the molecular formula C108H99Cl2FN20O4 and a molecular weight of 1831.02 g/mol. Its IUPAC name is 2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-[1-(2-hydroxyethanimidoyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-[1-(2-hydroxyethanimidoyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;dihydrochloride
• PubChem CID: 158072757
• Molecular Formula: C108H99Cl2FN20O4
• Molecular Weight: 1831.02 g/mol
• Exact Mass: 1828.75
• IUPAC Name: 2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-[1-(2-hydroxyethanimidoyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;dihydrochloride
• SMILES: Cc1cc2c(ccc3nc(-c4ccc(O)c(F)c4)c4c(c32)CCCC4)[nH]1.Cl.Cl.NC(=NO)c1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1.[H]/N=C(\CO)c1n[nH]c2ccc3nc(-c4ccc(O)cc4)c4c(c3c12)CCCC4.[H]/N=C(\N)c1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc1.[H]/N=C(\N)c1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1
• InChI: InChI=1S/C22H19FN2O.C22H20N4O2.C22H20N4.C21H19N5O.C21H19N5.2ClH/c1-12-10-16-18(24-12)7-8-19-21(16)14-4-2-3-5-15(14)22(25-19)13-6-9-20(26)17(23)11-13;23-16(11-27)22-20-18(25-26-22)10-9-17-19(20)14-3-1-2-4-15(14)21(24-17)12-5-7-13(28)8-6-12;23-22(24)14-7-5-13(6-8-14)21-16-4-2-1-3-15(16)20-17-11-12-25-18(17)9-10-19(20)26-21;22-21(26-27)13-7-5-12(6-8-13)20-15-4-2-1-3-14(15)19-16-11-23-25-17(16)9-10-18(19)24-20;22-21(23)13-7-5-12(6-8-13)20-15-4-2-1-3-14(15)19-16-11-24-26-17(16)9-10-18(19)25-20;;/h6-11,24,26H,2-5H2,1H3;5-10,23,27-28H,1-4,11H2,(H,25,26);5-12,26H,1-4H2,(H3,23,24);5-11,27H,1-4H2,(H2,22,26)(H,23,25);5-11H,1-4H2,(H3,22,23)(H,24,26);2*1H/b;23-16+
• InChIKey: UBPWYMNYIRKZBD-HZNSNLNBSA-N
• XLogP: 22.22
• TPSA: 424.96 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1831.02
LogP ≤ 5	22.22
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-[1-(2-hydroxyethanimidoyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;dihydrochloride?

The IUPAC name of 2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-[1-(2-hydroxyethanimidoyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;dihydrochloride (CID 158072757) is 2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-[1-(2-hydroxyethanimidoyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;dihydrochloride.

What is the SMILES notation for 2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-[1-(2-hydroxyethanimidoyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;dihydrochloride?

The canonical SMILES for 2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-[1-(2-hydroxyethanimidoyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;dihydrochloride is Cc1cc2c(ccc3nc(-c4ccc(O)c(F)c4)c4c(c32)CCCC4)[nH]1.Cl.Cl.NC(=NO)c1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1.[H]/N=C(\CO)c1n[nH]c2ccc3nc(-c4ccc(O)cc4)c4c(c3c12)CCCC4.[H]/N=C(\N)c1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc1.[H]/N=C(\N)c1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1.

What is the InChIKey of 2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-[1-(2-hydroxyethanimidoyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;dihydrochloride?

The InChIKey is UBPWYMNYIRKZBD-HZNSNLNBSA-N. The full InChI is InChI=1S/C22H19FN2O.C22H20N4O2.C22H20N4.C21H19N5O.C21H19N5.2ClH/c1-12-10-16-18(24-12)7-8-19-21(16)14-4-2-3-5-15(14)22(25-19)13-6-9-20(26)17(23)11-13;23-16(11-27)22-20-18(25-26-22)10-9-17-19(20)14-3-1-2-4-15(14)21(24-17)12-5-7-13(28)8-6-12;23-22(24)14-7-5-13(6-8-14)21-16-4-2-1-3-15(16)20-17-11-12-25-18(17)9-10-19(20)26-21;22-21(26-27)13-7-5-12(6-8-13)20-15-4-2-1-3-14(15)19-16-11-23-25-17(16)9-10-18(19)24-20;22-21(23)13-7-5-12(6-8-13)20-15-4-2-1-3-14(15)19-16-11-24-26-17(16)9-10-18(19)25-20;;/h6-11,24,26H,2-5H2,1H3;5-10,23,27-28H,1-4,11H2,(H,25,26);5-12,26H,1-4H2,(H3,23,24);5-11,27H,1-4H2,(H2,22,26)(H,23,25);5-11H,1-4H2,(H3,22,23)(H,24,26);2*1H/b;23-16+;;;;;.

What are the key properties of 2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-[1-(2-hydroxyethanimidoyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;dihydrochloride?

2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-[1-(2-hydroxyethanimidoyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;dihydrochloride has a molecular weight of 1831.02 g/mol, XLogP of 22.22, 10 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-[1-(2-hydroxyethanimidoyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 158072757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).