1-[(4-Fluorophenyl)methyl]-3-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-YL]pyrrolidin-2-one

C21H28FN3O3 — CID 53195103

IUPAC1-[(4-fluorophenyl)methyl]-3-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESC1CC(OC1)C(=O)N2CCCN(CC2)C3CCN(C3=O)CC4=CC=C(C=C4)F
InChIInChI=1S/C21H28FN3O3/c22-17-6-4-16(5-7-17)15-25-11-8-18(20(25)26)23-9-2-10-24(13-12-23)21(27)19-3-1-14-28-19/h4-7,18-19H,1-3,8-15H2
InChIKeyZMXPLOZLNUZBKA-UHFFFAOYSA-N
MW389.50 g/mol
LogP1.60
Rot. Bonds4

About 1-[(4-Fluorophenyl)methyl]-3-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-YL]pyrrolidin-2-one

1-[(4-Fluorophenyl)methyl]-3-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-YL]pyrrolidin-2-one (PubChem CID 53195103) has the molecular formula C21H28FN3O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-Fluorophenyl)methyl]-3-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-YL]pyrrolidin-2-one
PubChem CID53195103
Molecular FormulaC21H28FN3O3
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESC1CC(OC1)C(=O)N2CCCN(CC2)C3CCN(C3=O)CC4=CC=C(C=C4)F
InChIInChI=1S/C21H28FN3O3/c22-17-6-4-16(5-7-17)15-25-11-8-18(20(25)26)23-9-2-10-24(13-12-23)21(27)19-3-1-14-28-19/h4-7,18-19H,1-3,8-15H2
InChIKeyZMXPLOZLNUZBKA-UHFFFAOYSA-N
XLogP1.60
TPSA53.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity567

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4-Fluorophenyl)methyl]-3-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-YL]pyrrolidin-2-one with MolForge

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Related Compounds

1-[(4-fluorophenyl)methyl]-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 5197630
4-[(2-Fluorophenyl)methyl]piperazinyl oxolan-2-yl ketone
CID 6469370
2-[(3-Fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]-1-pyrrolidin-1-ylethanone
CID 49523348
1-(2-Fluorobenzyl)-4-[(tetrahydro-2-furanylmethoxy)acetyl]-1,4-diazepane
CID 70782700
(4aS,9aS)-7-[(2-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134810665
[4-[2-Amino-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51001130
3-[(p-fluorophenyl)methyl]-8-[(S)-perhydro-2-furoyl]-1,3,8-triaza-2,4-spiro[4.5]decanedione
CID 42109455
5-[2-[(4-Fluorophenyl)methylamino]ethyl]-1-(oxolan-2-ylmethyl)pyrrolidin-2-one
CID 45191639
N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-(2-oxo-1-pyrrolidinyl)-N-(tetrahydro-2-furanylmethyl)acetamide
CID 45245245
N-[2-(4-fluorophenyl)ethyl]-2-[4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepan-1-yl]acetamide
CID 50976776
N-ethyl-N-[(3-fluorophenyl)methyl]oxolane-2-carboxamide
CID 51073090
1-(4-Fluorobenzyl)-4-[(2-methyltetrahydrofuran-2-yl)carbonyl]piperazin-2-one
CID 56753009

Frequently Asked Questions

What is the IUPAC name of 1-[(4-Fluorophenyl)methyl]-3-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-YL]pyrrolidin-2-one?
The IUPAC name of 1-[(4-Fluorophenyl)methyl]-3-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-YL]pyrrolidin-2-one (CID 53195103) is 1-[(4-fluorophenyl)methyl]-3-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(4-Fluorophenyl)methyl]-3-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-YL]pyrrolidin-2-one?
The canonical SMILES for 1-[(4-Fluorophenyl)methyl]-3-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-YL]pyrrolidin-2-one is C1CC(OC1)C(=O)N2CCCN(CC2)C3CCN(C3=O)CC4=CC=C(C=C4)F.
What is the InChIKey of 1-[(4-Fluorophenyl)methyl]-3-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-YL]pyrrolidin-2-one?
The InChIKey is ZMXPLOZLNUZBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3/c22-17-6-4-16(5-7-17)15-25-11-8-18(20(25)26)23-9-2-10-24(13-12-23)21(27)19-3-1-14-28-19/h4-7,18-19H,1-3,8-15H2.
What are the key properties of 1-[(4-Fluorophenyl)methyl]-3-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-YL]pyrrolidin-2-one?
1-[(4-Fluorophenyl)methyl]-3-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-YL]pyrrolidin-2-one has a molecular weight of 389.50 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-Fluorophenyl)methyl]-3-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-YL]pyrrolidin-2-one is sourced from PubChem (CID 53195103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).