N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]acetamide

C20H28FN3O3 — CID 50976776

IUPACN-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(C(=O)C2CCCO2)CC1)NCCc1ccc(F)cc1
InChIInChI=1S/C20H28FN3O3/c21-17-6-4-16(5-7-17)8-9-22-19(25)15-23-10-2-11-24(13-12-23)20(26)18-3-1-14-27-18/h4-7,18H,1-3,8-15H2,(H,22,25)
InChIKeyBCRTZLQSYSBEOB-UHFFFAOYSA-N
MW377.46 g/mol
LogP1.20
Rot. Bonds6

About N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]acetamide

N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 50976776) has the molecular formula C20H28FN3O3 and a molecular weight of 377.46 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]acetamide
PubChem CID50976776
Molecular FormulaC20H28FN3O3
Molecular Weight377.46 g/mol
Exact Mass377.21
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(C(=O)C2CCCO2)CC1)NCCc1ccc(F)cc1
InChIInChI=1S/C20H28FN3O3/c21-17-6-4-16(5-7-17)8-9-22-19(25)15-23-10-2-11-24(13-12-23)20(26)18-3-1-14-27-18/h4-7,18H,1-3,8-15H2,(H,22,25)
InChIKeyBCRTZLQSYSBEOB-UHFFFAOYSA-N
XLogP1.20
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]acetamide (CID 50976776) is N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]acetamide is O=C(CN1CCCN(C(=O)C2CCCO2)CC1)NCCc1ccc(F)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is BCRTZLQSYSBEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O3/c21-17-6-4-16(5-7-17)8-9-22-19(25)15-23-10-2-11-24(13-12-23)20(26)18-3-1-14-27-18/h4-7,18H,1-3,8-15H2,(H,22,25).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]acetamide?
N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 377.46 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 50976776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).