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

C19H22FN3O2 — CID 134809295

IUPACN-(cyclopropylmethyl)-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCC1CC1)c1nc2c(o1)CCN(Cc1cccc(F)c1)CC2
InChIInChI=1S/C19H22FN3O2/c20-15-3-1-2-14(10-15)12-23-8-6-16-17(7-9-23)25-19(22-16)18(24)21-11-13-4-5-13/h1-3,10,13H,4-9,11-12H2,(H,21,24)
InChIKeyURBQMIKBXGQEHL-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.55
Rot. Bonds5

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

N-(cyclopropylmethyl)-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134809295) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134809295
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC NameN-(cyclopropylmethyl)-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCC1CC1)c1nc2c(o1)CCN(Cc1cccc(F)c1)CC2
InChIInChI=1S/C19H22FN3O2/c20-15-3-1-2-14(10-15)12-23-8-6-16-17(7-9-23)25-19(22-16)18(24)21-11-13-4-5-13/h1-3,10,13H,4-9,11-12H2,(H,21,24)
InChIKeyURBQMIKBXGQEHL-UHFFFAOYSA-N
XLogP2.55
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.55
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-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134809295) is N-(cyclopropylmethyl)-6-[(3-fluorophenyl)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-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is O=C(NCC1CC1)c1nc2c(o1)CCN(Cc1cccc(F)c1)CC2.
What is the InChIKey of N-(cyclopropylmethyl)-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is URBQMIKBXGQEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2/c20-15-3-1-2-14(10-15)12-23-8-6-16-17(7-9-23)25-19(22-16)18(24)21-11-13-4-5-13/h1-3,10,13H,4-9,11-12H2,(H,21,24).
What are the key properties of N-(cyclopropylmethyl)-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
N-(cyclopropylmethyl)-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 343.40 g/mol, XLogP of 2.55, 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-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134809295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).