2-cyclopropyl-5-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole

C21H29FN4O — CID 95563606

IUPAC2-cyclopropyl-5-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole
SMILESCC(C)[C@@H]1CN(Cc2nnc(C3CC3)o2)CCCN1Cc1ccc(F)cc1
InChIInChI=1S/C21H29FN4O/c1-15(2)19-13-25(14-20-23-24-21(27-20)17-6-7-17)10-3-11-26(19)12-16-4-8-18(22)9-5-16/h4-5,8-9,15,17,19H,3,6-7,10-14H2,1-2H3/t19-/m0/s1
InChIKeyCHVWRRFCDDJFIH-IBGZPJMESA-N
MW372.49 g/mol
LogP3.82
Rot. Bonds6

About 2-cyclopropyl-5-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole

2-cyclopropyl-5-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 95563606) has the molecular formula C21H29FN4O and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-cyclopropyl-5-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-cyclopropyl-5-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole
PubChem CID95563606
Molecular FormulaC21H29FN4O
Molecular Weight372.49 g/mol
Exact Mass372.23
IUPAC Name2-cyclopropyl-5-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole
SMILESCC(C)[C@@H]1CN(Cc2nnc(C3CC3)o2)CCCN1Cc1ccc(F)cc1
InChIInChI=1S/C21H29FN4O/c1-15(2)19-13-25(14-20-23-24-21(27-20)17-6-7-17)10-3-11-26(19)12-16-4-8-18(22)9-5-16/h4-5,8-9,15,17,19H,3,6-7,10-14H2,1-2H3/t19-/m0/s1
InChIKeyCHVWRRFCDDJFIH-IBGZPJMESA-N
XLogP3.82
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-cyclopropyl-5-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole (CID 95563606) is 2-cyclopropyl-5-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-cyclopropyl-5-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-cyclopropyl-5-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole is CC(C)[C@@H]1CN(Cc2nnc(C3CC3)o2)CCCN1Cc1ccc(F)cc1.
What is the InChIKey of 2-cyclopropyl-5-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is CHVWRRFCDDJFIH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29FN4O/c1-15(2)19-13-25(14-20-23-24-21(27-20)17-6-7-17)10-3-11-26(19)12-16-4-8-18(22)9-5-16/h4-5,8-9,15,17,19H,3,6-7,10-14H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-cyclopropyl-5-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole?
2-cyclopropyl-5-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 372.49 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 95563606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).