3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)azepane-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepane-1-carboxylate

C64H84F3N15O8 — CID 162151227

IUPAC3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)azepane-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CN)(c2cccc(F)c2)CC1.CC(C)(C)OC(=O)N1CCCC(CNC(=O)c2nccnc2N)(c2cccc(F)c2)CC1.Nc1nccnc1C(=O)NCC1(c2cccc(F)c2)CCCNCC1.Nc1nccnc1C(=O)O
InChIInChI=1S/C23H30FN5O3.C18H22FN5O.C18H27FN2O2.C5H5N3O2/c1-22(2,3)32-21(31)29-12-5-8-23(9-13-29,16-6-4-7-17(24)14-16)15-28-20(30)18-19(25)27-11-10-26-18;19-14-4-1-3-13(11-14)18(5-2-7-21-8-6-18)12-24-17(25)15-16(20)23-10-9-22-15;1-17(2,3)23-16(22)21-10-5-8-18(13-20,9-11-21)14-6-4-7-15(19)12-14;6-4-3(5(9)10)7-1-2-8-4/h4,6-7,10-11,14H,5,8-9,12-13,15H2,1-3H3,(H2,25,27)(H,28,30);1,3-4,9-11,21H,2,5-8,12H2,(H2,20,23)(H,24,25);4,6-7,12H,5,8-11,13,20H2,1-3H3;1-2H,(H2,6,8)(H,9,10)
InChIKeyZLFUTJVCUPVZAF-UHFFFAOYSA-N
MW1248.47 g/mol
LogP8.13
Rot. Bonds11

About 3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)azepane-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepane-1-carboxylate

3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)azepane-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepane-1-carboxylate (PubChem CID 162151227) has the molecular formula C64H84F3N15O8 and a molecular weight of 1248.47 g/mol. Its IUPAC name is 3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)azepane-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepane-1-carboxylate.

Molecular Properties

Compound Name3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)azepane-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepane-1-carboxylate
PubChem CID162151227
Molecular FormulaC64H84F3N15O8
Molecular Weight1248.47 g/mol
Exact Mass1247.66
IUPAC Name3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)azepane-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CN)(c2cccc(F)c2)CC1.CC(C)(C)OC(=O)N1CCCC(CNC(=O)c2nccnc2N)(c2cccc(F)c2)CC1.Nc1nccnc1C(=O)NCC1(c2cccc(F)c2)CCCNCC1.Nc1nccnc1C(=O)O
InChIInChI=1S/C23H30FN5O3.C18H22FN5O.C18H27FN2O2.C5H5N3O2/c1-22(2,3)32-21(31)29-12-5-8-23(9-13-29,16-6-4-7-17(24)14-16)15-28-20(30)18-19(25)27-11-10-26-18;19-14-4-1-3-13(11-14)18(5-2-7-21-8-6-18)12-24-17(25)15-16(20)23-10-9-22-15;1-17(2,3)23-16(22)21-10-5-8-18(13-20,9-11-21)14-6-4-7-15(19)12-14;6-4-3(5(9)10)7-1-2-8-4/h4,6-7,10-11,14H,5,8-9,12-13,15H2,1-3H3,(H2,25,27)(H,28,30);1,3-4,9-11,21H,2,5-8,12H2,(H2,20,23)(H,24,25);4,6-7,12H,5,8-11,13,20H2,1-3H3;1-2H,(H2,6,8)(H,9,10)
InChIKeyZLFUTJVCUPVZAF-UHFFFAOYSA-N
XLogP8.13
TPSA348.03 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001248.47
LogP ≤ 58.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Analyze 3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)azepane-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)azepane-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepane-1-carboxylate?
The IUPAC name of 3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)azepane-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepane-1-carboxylate (CID 162151227) is 3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)azepane-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepane-1-carboxylate.
What is the SMILES notation for 3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)azepane-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepane-1-carboxylate?
The canonical SMILES for 3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)azepane-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CN)(c2cccc(F)c2)CC1.CC(C)(C)OC(=O)N1CCCC(CNC(=O)c2nccnc2N)(c2cccc(F)c2)CC1.Nc1nccnc1C(=O)NCC1(c2cccc(F)c2)CCCNCC1.Nc1nccnc1C(=O)O.
What is the InChIKey of 3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)azepane-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepane-1-carboxylate?
The InChIKey is ZLFUTJVCUPVZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O3.C18H22FN5O.C18H27FN2O2.C5H5N3O2/c1-22(2,3)32-21(31)29-12-5-8-23(9-13-29,16-6-4-7-17(24)14-16)15-28-20(30)18-19(25)27-11-10-26-18;19-14-4-1-3-13(11-14)18(5-2-7-21-8-6-18)12-24-17(25)15-16(20)23-10-9-22-15;1-17(2,3)23-16(22)21-10-5-8-18(13-20,9-11-21)14-6-4-7-15(19)12-14;6-4-3(5(9)10)7-1-2-8-4/h4,6-7,10-11,14H,5,8-9,12-13,15H2,1-3H3,(H2,25,27)(H,28,30);1,3-4,9-11,21H,2,5-8,12H2,(H2,20,23)(H,24,25);4,6-7,12H,5,8-11,13,20H2,1-3H3;1-2H,(H2,6,8)(H,9,10).
What are the key properties of 3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)azepane-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepane-1-carboxylate?
3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)azepane-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepane-1-carboxylate has a molecular weight of 1248.47 g/mol, XLogP of 8.13, 11 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)azepane-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepane-1-carboxylate is sourced from PubChem (CID 162151227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).