[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone

C20H26FN3O2 — CID 56874829

IUPAC[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1CCCN(Cc2ccc(F)cc2)C(C(C)C)C1
InChIInChI=1S/C20H26FN3O2/c1-14(2)18-12-24(20(25)19-15(3)22-13-26-19)10-4-9-23(18)11-16-5-7-17(21)8-6-16/h5-8,13-14,18H,4,9-12H2,1-3H3
InChIKeyNEWWROGMCZHAKS-UHFFFAOYSA-N
MW359.44 g/mol
LogP3.49
Rot. Bonds4

About [4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone

[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (PubChem CID 56874829) has the molecular formula C20H26FN3O2 and a molecular weight of 359.44 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
PubChem CID56874829
Molecular FormulaC20H26FN3O2
Molecular Weight359.44 g/mol
Exact Mass359.20
IUPAC Name[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1CCCN(Cc2ccc(F)cc2)C(C(C)C)C1
InChIInChI=1S/C20H26FN3O2/c1-14(2)18-12-24(20(25)19-15(3)22-13-26-19)10-4-9-23(18)11-16-5-7-17(21)8-6-16/h5-8,13-14,18H,4,9-12H2,1-3H3
InChIKeyNEWWROGMCZHAKS-UHFFFAOYSA-N
XLogP3.49
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (CID 56874829) is [4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is Cc1ncoc1C(=O)N1CCCN(Cc2ccc(F)cc2)C(C(C)C)C1.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The InChIKey is NEWWROGMCZHAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-14(2)18-12-24(20(25)19-15(3)22-13-26-19)10-4-9-23(18)11-16-5-7-17(21)8-6-16/h5-8,13-14,18H,4,9-12H2,1-3H3.
What are the key properties of [4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone has a molecular weight of 359.44 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 56874829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).