potassium;2-(bromomethyl)naphthalene;7-chloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;7-chloro-1-[(4-methoxyphenyl)methyl]-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;2-methylpropan-2-olate

C66H60BrCl2KN8O5 — CID 161383503

About potassium;2-(bromomethyl)naphthalene;7-chloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;7-chloro-1-[(4-methoxyphenyl)methyl]-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;2-methylpropan-2-olate

potassium;2-(bromomethyl)naphthalene;7-chloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;7-chloro-1-[(4-methoxyphenyl)methyl]-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;2-methylpropan-2-olate (PubChem CID 161383503) has the molecular formula C66H60BrCl2KN8O5 and a molecular weight of 1235.16 g/mol. Its IUPAC name is potassium;2-(bromomethyl)naphthalene;7-chloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;7-chloro-1-[(4-methoxyphenyl)methyl]-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;2-methylpropan-2-olate.

Molecular Properties

• Compound Name: potassium;2-(bromomethyl)naphthalene;7-chloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;7-chloro-1-[(4-methoxyphenyl)methyl]-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;2-methylpropan-2-olate
• PubChem CID: 161383503
• Molecular Formula: C66H60BrCl2KN8O5
• Molecular Weight: 1235.16 g/mol
• Exact Mass: 1232.29
• IUPAC Name: potassium;2-(bromomethyl)naphthalene;7-chloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;7-chloro-1-[(4-methoxyphenyl)methyl]-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;2-methylpropan-2-olate
• SMILES: BrCc1ccc2ccccc2c1.CC(C)(C)[O-].COc1ccc(CN2C(=O)C(Cc3ccc4ccccc4c3)N=C(c3cn[nH]c3)c3cc(Cl)ccc32)cc1.COc1ccc(CN2C(=O)CN=C(c3cn[nH]c3)c3cc(Cl)ccc32)cc1.[K+]
• InChI: InChI=1S/C31H25ClN4O2.C20H17ClN4O2.C11H9Br.C4H9O.K/c1-38-26-11-7-20(8-12-26)19-36-29-13-10-25(32)16-27(29)30(24-17-33-34-18-24)35-28(31(36)37)15-21-6-9-22-4-2-3-5-23(22)14-21;1-27-16-5-2-13(3-6-16)12-25-18-7-4-15(21)8-17(18)20(22-11-19(25)26)14-9-23-24-10-14;12-8-9-5-6-10-3-1-2-4-11(10)7-9;1-4(2,3)5;/h2-14,16-18,28H,15,19H2,1H3,(H,33,34);2-10H,11-12H2,1H3,(H,23,24);1-7H,8H2;1-3H3;/q;;;-1;+1
• InChIKey: VSALQMANSRLEGG-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 164.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1235.16
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of potassium;2-(bromomethyl)naphthalene;7-chloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;7-chloro-1-[(4-methoxyphenyl)methyl]-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;2-methylpropan-2-olate?

The IUPAC name of potassium;2-(bromomethyl)naphthalene;7-chloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;7-chloro-1-[(4-methoxyphenyl)methyl]-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;2-methylpropan-2-olate (CID 161383503) is potassium;2-(bromomethyl)naphthalene;7-chloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;7-chloro-1-[(4-methoxyphenyl)methyl]-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;2-methylpropan-2-olate.

What is the SMILES notation for potassium;2-(bromomethyl)naphthalene;7-chloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;7-chloro-1-[(4-methoxyphenyl)methyl]-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;2-methylpropan-2-olate?

The canonical SMILES for potassium;2-(bromomethyl)naphthalene;7-chloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;7-chloro-1-[(4-methoxyphenyl)methyl]-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;2-methylpropan-2-olate is BrCc1ccc2ccccc2c1.CC(C)(C)[O-].COc1ccc(CN2C(=O)C(Cc3ccc4ccccc4c3)N=C(c3cn[nH]c3)c3cc(Cl)ccc32)cc1.COc1ccc(CN2C(=O)CN=C(c3cn[nH]c3)c3cc(Cl)ccc32)cc1.[K+].

What is the InChIKey of potassium;2-(bromomethyl)naphthalene;7-chloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;7-chloro-1-[(4-methoxyphenyl)methyl]-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;2-methylpropan-2-olate?

The InChIKey is VSALQMANSRLEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN4O2.C20H17ClN4O2.C11H9Br.C4H9O.K/c1-38-26-11-7-20(8-12-26)19-36-29-13-10-25(32)16-27(29)30(24-17-33-34-18-24)35-28(31(36)37)15-21-6-9-22-4-2-3-5-23(22)14-21;1-27-16-5-2-13(3-6-16)12-25-18-7-4-15(21)8-17(18)20(22-11-19(25)26)14-9-23-24-10-14;12-8-9-5-6-10-3-1-2-4-11(10)7-9;1-4(2,3)5;/h2-14,16-18,28H,15,19H2,1H3,(H,33,34);2-10H,11-12H2,1H3,(H,23,24);1-7H,8H2;1-3H3;/q;;;-1;+1.

What are the key properties of potassium;2-(bromomethyl)naphthalene;7-chloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;7-chloro-1-[(4-methoxyphenyl)methyl]-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;2-methylpropan-2-olate?

potassium;2-(bromomethyl)naphthalene;7-chloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;7-chloro-1-[(4-methoxyphenyl)methyl]-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;2-methylpropan-2-olate has a molecular weight of 1235.16 g/mol, XLogP of 10.56, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;2-(bromomethyl)naphthalene;7-chloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;7-chloro-1-[(4-methoxyphenyl)methyl]-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;2-methylpropan-2-olate is sourced from PubChem (CID 161383503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).