[4-(aminomethyl)-3-fluorophenyl]-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone;tert-butyl 3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propanoate;1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propan-1-one;1,8-dimethyl-5,10-dihydro-4H-pyrazolo[4,5-c][1]benzazepine;hydrochloride

C94H109ClF3N15O6 — CID 158417669

About [4-(aminomethyl)-3-fluorophenyl]-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone;tert-butyl 3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propanoate;1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propan-1-one;1,8-dimethyl-5,10-dihydro-4H-pyrazolo[4,5-c][1]benzazepine;hydrochloride

[4-(aminomethyl)-3-fluorophenyl]-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone;tert-butyl 3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propanoate;1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propan-1-one;1,8-dimethyl-5,10-dihydro-4H-pyrazolo[4,5-c][1]benzazepine;hydrochloride (PubChem CID 158417669) has the molecular formula C94H109ClF3N15O6 and a molecular weight of 1637.45 g/mol. Its IUPAC name is [4-(aminomethyl)-3-fluorophenyl]-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone;tert-butyl 3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propanoate;1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propan-1-one;1,8-dimethyl-5,10-dihydro-4H-pyrazolo[4,5-c][1]benzazepine;hydrochloride.

Molecular Properties

• Compound Name: [4-(aminomethyl)-3-fluorophenyl]-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone;tert-butyl 3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propanoate;1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propan-1-one;1,8-dimethyl-5,10-dihydro-4H-pyrazolo[4,5-c][1]benzazepine;hydrochloride
• PubChem CID: 158417669
• Molecular Formula: C94H109ClF3N15O6
• Molecular Weight: 1637.45 g/mol
• Exact Mass: 1635.83
• IUPAC Name: [4-(aminomethyl)-3-fluorophenyl]-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone;tert-butyl 3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propanoate;1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propan-1-one;1,8-dimethyl-5,10-dihydro-4H-pyrazolo[4,5-c][1]benzazepine;hydrochloride
• SMILES: Cc1ccc2c(c1)Cc1c(cnn1C)CN2.Cc1ccc2c(c1)Cc1c(cnn1C)CN2C(=O)c1ccc(CCC(=O)N2CCN(CCC(C)(C)C)CC2)c(F)c1.Cc1ccc2c(c1)Cc1c(cnn1C)CN2C(=O)c1ccc(CCC(=O)OC(C)(C)C)c(F)c1.Cc1ccc2c(c1)Cc1c(cnn1C)CN2C(=O)c1ccc(CN)c(F)c1.Cl
• InChI: InChI=1S/C33H42FN5O2.C27H30FN3O3.C21H21FN4O.C13H15N3.ClH/c1-23-6-10-29-26(18-23)20-30-27(21-35-36(30)5)22-39(29)32(41)25-8-7-24(28(34)19-25)9-11-31(40)38-16-14-37(15-17-38)13-12-33(2,3)4;1-17-6-10-23-20(12-17)14-24-21(15-29-30(24)5)16-31(23)26(33)19-8-7-18(22(28)13-19)9-11-25(32)34-27(2,3)4;1-13-3-6-19-16(7-13)9-20-17(11-24-25(20)2)12-26(19)21(27)14-4-5-15(10-23)18(22)8-14;1-9-3-4-12-10(5-9)6-13-11(7-14-12)8-15-16(13)2;/h6-8,10,18-19,21H,9,11-17,20,22H2,1-5H3;6-8,10,12-13,15H,9,11,14,16H2,1-5H3;3-8,11H,9-10,12,23H2,1-2H3;3-5,8,14H,6-7H2,1-2H3;1H
• InChIKey: GFRODXQXGUZVCX-UHFFFAOYSA-N
• XLogP: 15.77
• TPSA: 220.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1637.45
LogP ≤ 5	15.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)-3-fluorophenyl]-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone;tert-butyl 3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propanoate;1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propan-1-one;1,8-dimethyl-5,10-dihydro-4H-pyrazolo[4,5-c][1]benzazepine;hydrochloride?

The IUPAC name of [4-(aminomethyl)-3-fluorophenyl]-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone;tert-butyl 3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propanoate;1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propan-1-one;1,8-dimethyl-5,10-dihydro-4H-pyrazolo[4,5-c][1]benzazepine;hydrochloride (CID 158417669) is [4-(aminomethyl)-3-fluorophenyl]-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone;tert-butyl 3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propanoate;1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propan-1-one;1,8-dimethyl-5,10-dihydro-4H-pyrazolo[4,5-c][1]benzazepine;hydrochloride.

What is the SMILES notation for [4-(aminomethyl)-3-fluorophenyl]-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone;tert-butyl 3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propanoate;1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propan-1-one;1,8-dimethyl-5,10-dihydro-4H-pyrazolo[4,5-c][1]benzazepine;hydrochloride?

The canonical SMILES for [4-(aminomethyl)-3-fluorophenyl]-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone;tert-butyl 3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propanoate;1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propan-1-one;1,8-dimethyl-5,10-dihydro-4H-pyrazolo[4,5-c][1]benzazepine;hydrochloride is Cc1ccc2c(c1)Cc1c(cnn1C)CN2.Cc1ccc2c(c1)Cc1c(cnn1C)CN2C(=O)c1ccc(CCC(=O)N2CCN(CCC(C)(C)C)CC2)c(F)c1.Cc1ccc2c(c1)Cc1c(cnn1C)CN2C(=O)c1ccc(CCC(=O)OC(C)(C)C)c(F)c1.Cc1ccc2c(c1)Cc1c(cnn1C)CN2C(=O)c1ccc(CN)c(F)c1.Cl.

What is the InChIKey of [4-(aminomethyl)-3-fluorophenyl]-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone;tert-butyl 3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propanoate;1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propan-1-one;1,8-dimethyl-5,10-dihydro-4H-pyrazolo[4,5-c][1]benzazepine;hydrochloride?

The InChIKey is GFRODXQXGUZVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN5O2.C27H30FN3O3.C21H21FN4O.C13H15N3.ClH/c1-23-6-10-29-26(18-23)20-30-27(21-35-36(30)5)22-39(29)32(41)25-8-7-24(28(34)19-25)9-11-31(40)38-16-14-37(15-17-38)13-12-33(2,3)4;1-17-6-10-23-20(12-17)14-24-21(15-29-30(24)5)16-31(23)26(33)19-8-7-18(22(28)13-19)9-11-25(32)34-27(2,3)4;1-13-3-6-19-16(7-13)9-20-17(11-24-25(20)2)12-26(19)21(27)14-4-5-15(10-23)18(22)8-14;1-9-3-4-12-10(5-9)6-13-11(7-14-12)8-15-16(13)2;/h6-8,10,18-19,21H,9,11-17,20,22H2,1-5H3;6-8,10,12-13,15H,9,11,14,16H2,1-5H3;3-8,11H,9-10,12,23H2,1-2H3;3-5,8,14H,6-7H2,1-2H3;1H.

What are the key properties of [4-(aminomethyl)-3-fluorophenyl]-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone;tert-butyl 3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propanoate;1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propan-1-one;1,8-dimethyl-5,10-dihydro-4H-pyrazolo[4,5-c][1]benzazepine;hydrochloride?

[4-(aminomethyl)-3-fluorophenyl]-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone;tert-butyl 3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propanoate;1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propan-1-one;1,8-dimethyl-5,10-dihydro-4H-pyrazolo[4,5-c][1]benzazepine;hydrochloride has a molecular weight of 1637.45 g/mol, XLogP of 15.77, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(aminomethyl)-3-fluorophenyl]-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone;tert-butyl 3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propanoate;1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propan-1-one;1,8-dimethyl-5,10-dihydro-4H-pyrazolo[4,5-c][1]benzazepine;hydrochloride is sourced from PubChem (CID 158417669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).