N-[(2,5-difluorophenyl)methyl]-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide

C24H26F2N4O3 — CID 70802653

IUPACN-[(2,5-difluorophenyl)methyl]-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide
SMILESCOc1cc(N2CCCN(C(=O)NCc3cc(F)ccc3F)CC2)ccc1-c1cnc(C)o1
InChIInChI=1S/C24H26F2N4O3/c1-16-27-15-23(33-16)20-6-5-19(13-22(20)32-2)29-8-3-9-30(11-10-29)24(31)28-14-17-12-18(25)4-7-21(17)26/h4-7,12-13,15H,3,8-11,14H2,1-2H3,(H,28,31)
InChIKeyBMWLBJFJPJATAA-UHFFFAOYSA-N
MW456.49 g/mol
LogP4.36
Rot. Bonds5

About N-[(2,5-difluorophenyl)methyl]-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide

N-[(2,5-difluorophenyl)methyl]-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 70802653) has the molecular formula C24H26F2N4O3 and a molecular weight of 456.49 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide
PubChem CID70802653
Molecular FormulaC24H26F2N4O3
Molecular Weight456.49 g/mol
Exact Mass456.20
IUPAC NameN-[(2,5-difluorophenyl)methyl]-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide
SMILESCOc1cc(N2CCCN(C(=O)NCc3cc(F)ccc3F)CC2)ccc1-c1cnc(C)o1
InChIInChI=1S/C24H26F2N4O3/c1-16-27-15-23(33-16)20-6-5-19(13-22(20)32-2)29-8-3-9-30(11-10-29)24(31)28-14-17-12-18(25)4-7-21(17)26/h4-7,12-13,15H,3,8-11,14H2,1-2H3,(H,28,31)
InChIKeyBMWLBJFJPJATAA-UHFFFAOYSA-N
XLogP4.36
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide (CID 70802653) is N-[(2,5-difluorophenyl)methyl]-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide is COc1cc(N2CCCN(C(=O)NCc3cc(F)ccc3F)CC2)ccc1-c1cnc(C)o1.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide?
The InChIKey is BMWLBJFJPJATAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O3/c1-16-27-15-23(33-16)20-6-5-19(13-22(20)32-2)29-8-3-9-30(11-10-29)24(31)28-14-17-12-18(25)4-7-21(17)26/h4-7,12-13,15H,3,8-11,14H2,1-2H3,(H,28,31).
What are the key properties of N-[(2,5-difluorophenyl)methyl]-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide?
N-[(2,5-difluorophenyl)methyl]-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 456.49 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 70802653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).