3-[1-[(3S)-3-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-hydroxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C37H50ClN7O3 — CID 58987916

About 3-[1-[(3S)-3-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-hydroxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

3-[1-[(3S)-3-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-hydroxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 58987916) has the molecular formula C37H50ClN7O3 and a molecular weight of 676.31 g/mol. Its IUPAC name is 3-[1-[(3S)-3-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-hydroxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 3-[1-[(3S)-3-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-hydroxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• PubChem CID: 58987916
• Molecular Formula: C37H50ClN7O3
• Molecular Weight: 676.31 g/mol
• Exact Mass: 675.37
• IUPAC Name: 3-[1-[(3S)-3-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-hydroxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• SMILES: C#Cc1cc(C[C@@H](CC(O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc(Cl)c1N
• InChI: InChI=1S/C37H50ClN7O3/c1-3-27-22-26(24-32(38)35(27)39)23-29(36(47)44-20-18-42(19-21-44)30-9-13-41(2)14-10-30)25-34(46)43-15-11-31(12-16-43)45-17-8-28-6-4-5-7-33(28)40-37(45)48/h1,4-7,22,24,29-31,34,46H,8-21,23,25,39H2,2H3,(H,40,48)/t29-,34?/m0/s1
• InChIKey: PBPUJDPPBURHCY-MIXNXMPVSA-N
• XLogP: 3.56
• TPSA: 108.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.31
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3S)-3-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-hydroxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The IUPAC name of 3-[1-[(3S)-3-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-hydroxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 58987916) is 3-[1-[(3S)-3-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-hydroxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

What is the SMILES notation for 3-[1-[(3S)-3-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-hydroxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The canonical SMILES for 3-[1-[(3S)-3-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-hydroxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is C#Cc1cc(C[C@@H](CC(O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc(Cl)c1N.

What is the InChIKey of 3-[1-[(3S)-3-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-hydroxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The InChIKey is PBPUJDPPBURHCY-MIXNXMPVSA-N. The full InChI is InChI=1S/C37H50ClN7O3/c1-3-27-22-26(24-32(38)35(27)39)23-29(36(47)44-20-18-42(19-21-44)30-9-13-41(2)14-10-30)25-34(46)43-15-11-31(12-16-43)45-17-8-28-6-4-5-7-33(28)40-37(45)48/h1,4-7,22,24,29-31,34,46H,8-21,23,25,39H2,2H3,(H,40,48)/t29-,34?/m0/s1.

What are the key properties of 3-[1-[(3S)-3-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-hydroxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

3-[1-[(3S)-3-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-hydroxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 676.31 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(3S)-3-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-hydroxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 58987916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).