methyl N-[[7-bromo-3-(bromomethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate

C25H19Br2N3O3 — CID 68968495

IUPACmethyl N-[[7-bromo-3-(bromomethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
SMILESCOC(=O)N(NC(=O)c1c(CBr)c(-c2ccccc2)nc2cc(Br)ccc12)c1ccccc1
InChIInChI=1S/C25H19Br2N3O3/c1-33-25(32)30(18-10-6-3-7-11-18)29-24(31)22-19-13-12-17(27)14-21(19)28-23(20(22)15-26)16-8-4-2-5-9-16/h2-14H,15H2,1H3,(H,29,31)
InChIKeyHMAHZYYLONXYQC-UHFFFAOYSA-N
MW569.25 g/mol
LogP6.48
Rot. Bonds4

About methyl N-[[7-bromo-3-(bromomethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate

methyl N-[[7-bromo-3-(bromomethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate (PubChem CID 68968495) has the molecular formula C25H19Br2N3O3 and a molecular weight of 569.25 g/mol. Its IUPAC name is methyl N-[[7-bromo-3-(bromomethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate.

Molecular Properties

Compound Namemethyl N-[[7-bromo-3-(bromomethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
PubChem CID68968495
Molecular FormulaC25H19Br2N3O3
Molecular Weight569.25 g/mol
Exact Mass566.98
IUPAC Namemethyl N-[[7-bromo-3-(bromomethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
SMILESCOC(=O)N(NC(=O)c1c(CBr)c(-c2ccccc2)nc2cc(Br)ccc12)c1ccccc1
InChIInChI=1S/C25H19Br2N3O3/c1-33-25(32)30(18-10-6-3-7-11-18)29-24(31)22-19-13-12-17(27)14-21(19)28-23(20(22)15-26)16-8-4-2-5-9-16/h2-14H,15H2,1H3,(H,29,31)
InChIKeyHMAHZYYLONXYQC-UHFFFAOYSA-N
XLogP6.48
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.25
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[7-bromo-3-(bromomethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
The IUPAC name of methyl N-[[7-bromo-3-(bromomethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate (CID 68968495) is methyl N-[[7-bromo-3-(bromomethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate.
What is the SMILES notation for methyl N-[[7-bromo-3-(bromomethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
The canonical SMILES for methyl N-[[7-bromo-3-(bromomethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate is COC(=O)N(NC(=O)c1c(CBr)c(-c2ccccc2)nc2cc(Br)ccc12)c1ccccc1.
What is the InChIKey of methyl N-[[7-bromo-3-(bromomethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
The InChIKey is HMAHZYYLONXYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Br2N3O3/c1-33-25(32)30(18-10-6-3-7-11-18)29-24(31)22-19-13-12-17(27)14-21(19)28-23(20(22)15-26)16-8-4-2-5-9-16/h2-14H,15H2,1H3,(H,29,31).
What are the key properties of methyl N-[[7-bromo-3-(bromomethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
methyl N-[[7-bromo-3-(bromomethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate has a molecular weight of 569.25 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[7-bromo-3-(bromomethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate is sourced from PubChem (CID 68968495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).