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

C22H30FN3O2 — CID 56884302

IUPAC(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone
SMILESCCc1noc(C)c1C(=O)N1CCCN(Cc2ccc(F)cc2)C(C(C)C)C1
InChIInChI=1S/C22H30FN3O2/c1-5-19-21(16(4)28-24-19)22(27)26-12-6-11-25(20(14-26)15(2)3)13-17-7-9-18(23)10-8-17/h7-10,15,20H,5-6,11-14H2,1-4H3
InChIKeyQYGFKSMJGOAOHG-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.06
Rot. Bonds5

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

(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone (PubChem CID 56884302) has the molecular formula C22H30FN3O2 and a molecular weight of 387.50 g/mol. Its IUPAC name is (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone
PubChem CID56884302
Molecular FormulaC22H30FN3O2
Molecular Weight387.50 g/mol
Exact Mass387.23
IUPAC Name(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone
SMILESCCc1noc(C)c1C(=O)N1CCCN(Cc2ccc(F)cc2)C(C(C)C)C1
InChIInChI=1S/C22H30FN3O2/c1-5-19-21(16(4)28-24-19)22(27)26-12-6-11-25(20(14-26)15(2)3)13-17-7-9-18(23)10-8-17/h7-10,15,20H,5-6,11-14H2,1-4H3
InChIKeyQYGFKSMJGOAOHG-UHFFFAOYSA-N
XLogP4.06
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone (CID 56884302) is (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone is CCc1noc(C)c1C(=O)N1CCCN(Cc2ccc(F)cc2)C(C(C)C)C1.
What is the InChIKey of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone?
The InChIKey is QYGFKSMJGOAOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O2/c1-5-19-21(16(4)28-24-19)22(27)26-12-6-11-25(20(14-26)15(2)3)13-17-7-9-18(23)10-8-17/h7-10,15,20H,5-6,11-14H2,1-4H3.
What are the key properties of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone?
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone has a molecular weight of 387.50 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 56884302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).