N-(3-chloro-4-fluorophenyl)-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]-N-methylacetamide

C25H26ClFN4O4 — CID 70802536

IUPACN-(3-chloro-4-fluorophenyl)-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]-N-methylacetamide
SMILESCOc1cc(N2CCC(=O)N(CC(=O)N(C)c3ccc(F)c(Cl)c3)CC2)ccc1-c1cnc(C)o1
InChIInChI=1S/C25H26ClFN4O4/c1-16-28-14-23(35-16)19-6-4-18(13-22(19)34-3)30-9-8-24(32)31(11-10-30)15-25(33)29(2)17-5-7-21(27)20(26)12-17/h4-7,12-14H,8-11,15H2,1-3H3
InChIKeyZSEJAGBHBNLIRD-UHFFFAOYSA-N
MW500.96 g/mol
LogP4.15
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]-N-methylacetamide

N-(3-chloro-4-fluorophenyl)-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]-N-methylacetamide (PubChem CID 70802536) has the molecular formula C25H26ClFN4O4 and a molecular weight of 500.96 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]-N-methylacetamide
PubChem CID70802536
Molecular FormulaC25H26ClFN4O4
Molecular Weight500.96 g/mol
Exact Mass500.16
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]-N-methylacetamide
SMILESCOc1cc(N2CCC(=O)N(CC(=O)N(C)c3ccc(F)c(Cl)c3)CC2)ccc1-c1cnc(C)o1
InChIInChI=1S/C25H26ClFN4O4/c1-16-28-14-23(35-16)19-6-4-18(13-22(19)34-3)30-9-8-24(32)31(11-10-30)15-25(33)29(2)17-5-7-21(27)20(26)12-17/h4-7,12-14H,8-11,15H2,1-3H3
InChIKeyZSEJAGBHBNLIRD-UHFFFAOYSA-N
XLogP4.15
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]-N-methylacetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]-N-methylacetamide (CID 70802536) is N-(3-chloro-4-fluorophenyl)-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]-N-methylacetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]-N-methylacetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]-N-methylacetamide is COc1cc(N2CCC(=O)N(CC(=O)N(C)c3ccc(F)c(Cl)c3)CC2)ccc1-c1cnc(C)o1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]-N-methylacetamide?
The InChIKey is ZSEJAGBHBNLIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O4/c1-16-28-14-23(35-16)19-6-4-18(13-22(19)34-3)30-9-8-24(32)31(11-10-30)15-25(33)29(2)17-5-7-21(27)20(26)12-17/h4-7,12-14H,8-11,15H2,1-3H3.
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]-N-methylacetamide?
N-(3-chloro-4-fluorophenyl)-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]-N-methylacetamide has a molecular weight of 500.96 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]-N-methylacetamide is sourced from PubChem (CID 70802536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).