N-[(3-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

C23H24FN3O3 — CID 134807980

IUPACN-[(3-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESCOc1ccc(CN2CCc3nc(C(=O)NCc4cccc(F)c4)oc3CC2)cc1
InChIInChI=1S/C23H24FN3O3/c1-29-19-7-5-16(6-8-19)15-27-11-9-20-21(10-12-27)30-23(26-20)22(28)25-14-17-3-2-4-18(24)13-17/h2-8,13H,9-12,14-15H2,1H3,(H,25,28)
InChIKeyLPTYXLIUIRACER-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.35
Rot. Bonds6

About N-[(3-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

N-[(3-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134807980) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134807980
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC NameN-[(3-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESCOc1ccc(CN2CCc3nc(C(=O)NCc4cccc(F)c4)oc3CC2)cc1
InChIInChI=1S/C23H24FN3O3/c1-29-19-7-5-16(6-8-19)15-27-11-9-20-21(10-12-27)30-23(26-20)22(28)25-14-17-3-2-4-18(24)13-17/h2-8,13H,9-12,14-15H2,1H3,(H,25,28)
InChIKeyLPTYXLIUIRACER-UHFFFAOYSA-N
XLogP3.35
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134807980) is N-[(3-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is COc1ccc(CN2CCc3nc(C(=O)NCc4cccc(F)c4)oc3CC2)cc1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is LPTYXLIUIRACER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-29-19-7-5-16(6-8-19)15-27-11-9-20-21(10-12-27)30-23(26-20)22(28)25-14-17-3-2-4-18(24)13-17/h2-8,13H,9-12,14-15H2,1H3,(H,25,28).
What are the key properties of N-[(3-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
N-[(3-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 409.46 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134807980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).