N-[[(3S,5S)-3-(3-aminopropyl)-1-[(3,5-diethynylphenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[2-(dimethylamino)ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide

C105H117FN12O6 — CID 158545807

About N-[[(3S,5S)-3-(3-aminopropyl)-1-[(3,5-diethynylphenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[2-(dimethylamino)ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide

N-[[(3S,5S)-3-(3-aminopropyl)-1-[(3,5-diethynylphenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[2-(dimethylamino)ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide (PubChem CID 158545807) has the molecular formula C105H117FN12O6 and a molecular weight of 1662.17 g/mol. Its IUPAC name is N-[[(3S,5S)-3-(3-aminopropyl)-1-[(3,5-diethynylphenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[2-(dimethylamino)ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(3S,5S)-3-(3-aminopropyl)-1-[(3,5-diethynylphenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[2-(dimethylamino)ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide
• PubChem CID: 158545807
• Molecular Formula: C105H117FN12O6
• Molecular Weight: 1662.17 g/mol
• Exact Mass: 1660.92
• IUPAC Name: N-[[(3S,5S)-3-(3-aminopropyl)-1-[(3,5-diethynylphenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[2-(dimethylamino)ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide
• SMILES: C#Cc1cc(C#C)cc(CN2CC[C@@H](CNC(=O)c3ccc4ccccc4c3)N[C@@H](CCCN)C2=O)c1.CN(C)CC[C@@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.O=C(NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCCN2CCCCC2)N1)c1ccc2cc(F)ccc2c1
• InChI: InChI=1S/C39H45FN4O2.C35H40N4O2.C31H32N4O2/c40-34-19-18-31-25-33(17-16-32(31)26-34)38(45)41-27-35-20-24-44(39(46)37(42-35)15-10-23-43-21-8-3-9-22-43)28-36(29-11-4-1-5-12-29)30-13-6-2-7-14-30;1-38(2)21-20-33-35(41)39(25-32(27-12-5-3-6-13-27)28-14-7-4-8-15-28)22-19-31(37-33)24-36-34(40)30-18-17-26-11-9-10-16-29(26)23-30;1-3-22-16-23(4-2)18-24(17-22)21-35-15-13-28(34-29(31(35)37)10-7-14-32)20-33-30(36)27-12-11-25-8-5-6-9-26(25)19-27/h1-2,4-7,11-14,16-19,25-26,35-37,42H,3,8-10,15,20-24,27-28H2,(H,41,45);3-18,23,31-33,37H,19-22,24-25H2,1-2H3,(H,36,40);1-2,5-6,8-9,11-12,16-19,28-29,34H,7,10,13-15,20-21,32H2,(H,33,36)/t35-,37-;31-,33-;28-,29-/m000/s1
• InChIKey: HPCBQMLWAULEMF-HCHQGQHOSA-N
• XLogP: 14.31
• TPSA: 216.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1662.17
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-3-(3-aminopropyl)-1-[(3,5-diethynylphenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[2-(dimethylamino)ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide?

The IUPAC name of N-[[(3S,5S)-3-(3-aminopropyl)-1-[(3,5-diethynylphenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[2-(dimethylamino)ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide (CID 158545807) is N-[[(3S,5S)-3-(3-aminopropyl)-1-[(3,5-diethynylphenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[2-(dimethylamino)ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide.

What is the SMILES notation for N-[[(3S,5S)-3-(3-aminopropyl)-1-[(3,5-diethynylphenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[2-(dimethylamino)ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide?

The canonical SMILES for N-[[(3S,5S)-3-(3-aminopropyl)-1-[(3,5-diethynylphenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[2-(dimethylamino)ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide is C#Cc1cc(C#C)cc(CN2CC[C@@H](CNC(=O)c3ccc4ccccc4c3)N[C@@H](CCCN)C2=O)c1.CN(C)CC[C@@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.O=C(NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCCN2CCCCC2)N1)c1ccc2cc(F)ccc2c1.

What is the InChIKey of N-[[(3S,5S)-3-(3-aminopropyl)-1-[(3,5-diethynylphenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[2-(dimethylamino)ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide?

The InChIKey is HPCBQMLWAULEMF-HCHQGQHOSA-N. The full InChI is InChI=1S/C39H45FN4O2.C35H40N4O2.C31H32N4O2/c40-34-19-18-31-25-33(17-16-32(31)26-34)38(45)41-27-35-20-24-44(39(46)37(42-35)15-10-23-43-21-8-3-9-22-43)28-36(29-11-4-1-5-12-29)30-13-6-2-7-14-30;1-38(2)21-20-33-35(41)39(25-32(27-12-5-3-6-13-27)28-14-7-4-8-15-28)22-19-31(37-33)24-36-34(40)30-18-17-26-11-9-10-16-29(26)23-30;1-3-22-16-23(4-2)18-24(17-22)21-35-15-13-28(34-29(31(35)37)10-7-14-32)20-33-30(36)27-12-11-25-8-5-6-9-26(25)19-27/h1-2,4-7,11-14,16-19,25-26,35-37,42H,3,8-10,15,20-24,27-28H2,(H,41,45);3-18,23,31-33,37H,19-22,24-25H2,1-2H3,(H,36,40);1-2,5-6,8-9,11-12,16-19,28-29,34H,7,10,13-15,20-21,32H2,(H,33,36)/t35-,37-;31-,33-;28-,29-/m000/s1.

What are the key properties of N-[[(3S,5S)-3-(3-aminopropyl)-1-[(3,5-diethynylphenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[2-(dimethylamino)ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide?

N-[[(3S,5S)-3-(3-aminopropyl)-1-[(3,5-diethynylphenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[2-(dimethylamino)ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide has a molecular weight of 1662.17 g/mol, XLogP of 14.31, 29 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,5S)-3-(3-aminopropyl)-1-[(3,5-diethynylphenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[2-(dimethylamino)ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide is sourced from PubChem (CID 158545807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).