3-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid

C30H31ClN4O6 — CID 89036951

IUPAC3-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
SMILESCCC(NC(=O)N1CC(NOc2ccccc2)=NCC(Cc2cc(Cl)ccc2OC)C1=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C30H31ClN4O6/c1-3-25(19-8-7-9-20(14-19)29(37)38)33-30(39)35-18-27(34-41-24-10-5-4-6-11-24)32-17-22(28(35)36)15-21-16-23(31)12-13-26(21)40-2/h4-14,16,22,25H,3,15,17-18H2,1-2H3,(H,32,34)(H,33,39)(H,37,38)
InChIKeyWHRJFSQXYYUJCK-UHFFFAOYSA-N
MW579.05 g/mol
LogP4.89
Rot. Bonds9

About 3-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid

3-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid (PubChem CID 89036951) has the molecular formula C30H31ClN4O6 and a molecular weight of 579.05 g/mol. Its IUPAC name is 3-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid.

Molecular Properties

Compound Name3-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
PubChem CID89036951
Molecular FormulaC30H31ClN4O6
Molecular Weight579.05 g/mol
Exact Mass578.19
IUPAC Name3-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
SMILESCCC(NC(=O)N1CC(NOc2ccccc2)=NCC(Cc2cc(Cl)ccc2OC)C1=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C30H31ClN4O6/c1-3-25(19-8-7-9-20(14-19)29(37)38)33-30(39)35-18-27(34-41-24-10-5-4-6-11-24)32-17-22(28(35)36)15-21-16-23(31)12-13-26(21)40-2/h4-14,16,22,25H,3,15,17-18H2,1-2H3,(H,32,34)(H,33,39)(H,37,38)
InChIKeyWHRJFSQXYYUJCK-UHFFFAOYSA-N
XLogP4.89
TPSA129.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.05
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid?
The IUPAC name of 3-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid (CID 89036951) is 3-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid.
What is the SMILES notation for 3-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid?
The canonical SMILES for 3-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid is CCC(NC(=O)N1CC(NOc2ccccc2)=NCC(Cc2cc(Cl)ccc2OC)C1=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid?
The InChIKey is WHRJFSQXYYUJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O6/c1-3-25(19-8-7-9-20(14-19)29(37)38)33-30(39)35-18-27(34-41-24-10-5-4-6-11-24)32-17-22(28(35)36)15-21-16-23(31)12-13-26(21)40-2/h4-14,16,22,25H,3,15,17-18H2,1-2H3,(H,32,34)(H,33,39)(H,37,38).
What are the key properties of 3-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid?
3-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid has a molecular weight of 579.05 g/mol, XLogP of 4.89, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid is sourced from PubChem (CID 89036951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).