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

C20H24FN3O2 — CID 134807182

IUPACN-(cyclopropylmethyl)-6-[(3-fluoro-5-methylphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESCc1cc(F)cc(CN2CCc3nc(C(=O)NCC4CC4)oc3CC2)c1
InChIInChI=1S/C20H24FN3O2/c1-13-8-15(10-16(21)9-13)12-24-6-4-17-18(5-7-24)26-20(23-17)19(25)22-11-14-2-3-14/h8-10,14H,2-7,11-12H2,1H3,(H,22,25)
InChIKeyZFKSQSOZSGACHV-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.86
Rot. Bonds5

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

N-(cyclopropylmethyl)-6-[(3-fluoro-5-methylphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134807182) has the molecular formula C20H24FN3O2 and a molecular weight of 357.43 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-6-[(3-fluoro-5-methylphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-6-[(3-fluoro-5-methylphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134807182
Molecular FormulaC20H24FN3O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC NameN-(cyclopropylmethyl)-6-[(3-fluoro-5-methylphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESCc1cc(F)cc(CN2CCc3nc(C(=O)NCC4CC4)oc3CC2)c1
InChIInChI=1S/C20H24FN3O2/c1-13-8-15(10-16(21)9-13)12-24-6-4-17-18(5-7-24)26-20(23-17)19(25)22-11-14-2-3-14/h8-10,14H,2-7,11-12H2,1H3,(H,22,25)
InChIKeyZFKSQSOZSGACHV-UHFFFAOYSA-N
XLogP2.86
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-6-[(3-fluoro-5-methylphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-6-[(3-fluoro-5-methylphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134807182) is N-(cyclopropylmethyl)-6-[(3-fluoro-5-methylphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-6-[(3-fluoro-5-methylphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-6-[(3-fluoro-5-methylphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is Cc1cc(F)cc(CN2CCc3nc(C(=O)NCC4CC4)oc3CC2)c1.
What is the InChIKey of N-(cyclopropylmethyl)-6-[(3-fluoro-5-methylphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is ZFKSQSOZSGACHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2/c1-13-8-15(10-16(21)9-13)12-24-6-4-17-18(5-7-24)26-20(23-17)19(25)22-11-14-2-3-14/h8-10,14H,2-7,11-12H2,1H3,(H,22,25).
What are the key properties of N-(cyclopropylmethyl)-6-[(3-fluoro-5-methylphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
N-(cyclopropylmethyl)-6-[(3-fluoro-5-methylphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 357.43 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-6-[(3-fluoro-5-methylphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134807182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).