[4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone

C28H27ClN4O2S — CID 146321630

About [4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone

[4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone (PubChem CID 146321630) has the molecular formula C28H27ClN4O2S and a molecular weight of 519.07 g/mol. Its IUPAC name is [4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone.

Molecular Properties

• Compound Name: [4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
• PubChem CID: 146321630
• Molecular Formula: C28H27ClN4O2S
• Molecular Weight: 519.07 g/mol
• Exact Mass: 518.15
• IUPAC Name: [4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
• SMILES: O=C(c1ccc(NSc2cccc3cccnc23)cc1)N1CCCN(Cc2cc(Cl)ccc2O)CC1
• InChI: InChI=1S/C28H27ClN4O2S/c29-23-9-12-25(34)22(18-23)19-32-14-3-15-33(17-16-32)28(35)21-7-10-24(11-8-21)31-36-26-6-1-4-20-5-2-13-30-27(20)26/h1-2,4-13,18,31,34H,3,14-17,19H2
• InChIKey: XMUTVKUJCNAYNC-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 68.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.07
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone?

The IUPAC name of [4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone (CID 146321630) is [4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone.

What is the SMILES notation for [4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone?

The canonical SMILES for [4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone is O=C(c1ccc(NSc2cccc3cccnc23)cc1)N1CCCN(Cc2cc(Cl)ccc2O)CC1.

What is the InChIKey of [4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone?

The InChIKey is XMUTVKUJCNAYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O2S/c29-23-9-12-25(34)22(18-23)19-32-14-3-15-33(17-16-32)28(35)21-7-10-24(11-8-21)31-36-26-6-1-4-20-5-2-13-30-27(20)26/h1-2,4-13,18,31,34H,3,14-17,19H2.

What are the key properties of [4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone?

[4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone has a molecular weight of 519.07 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone is sourced from PubChem (CID 146321630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).