2-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-N-propan-2-ylacetamide

C20H30FN3O2 — CID 95532226

IUPAC2-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1CCC(=O)N(Cc2ccc(F)cc2)[C@H](C(C)C)C1
InChIInChI=1S/C20H30FN3O2/c1-14(2)18-12-23(13-19(25)22-15(3)4)10-9-20(26)24(18)11-16-5-7-17(21)8-6-16/h5-8,14-15,18H,9-13H2,1-4H3,(H,22,25)/t18-/m0/s1
InChIKeyCOJNSHGYYJDPOC-SFHVURJKSA-N
MW363.48 g/mol
LogP2.41
Rot. Bonds6

About 2-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-N-propan-2-ylacetamide

2-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-N-propan-2-ylacetamide (PubChem CID 95532226) has the molecular formula C20H30FN3O2 and a molecular weight of 363.48 g/mol. Its IUPAC name is 2-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
PubChem CID95532226
Molecular FormulaC20H30FN3O2
Molecular Weight363.48 g/mol
Exact Mass363.23
IUPAC Name2-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1CCC(=O)N(Cc2ccc(F)cc2)[C@H](C(C)C)C1
InChIInChI=1S/C20H30FN3O2/c1-14(2)18-12-23(13-19(25)22-15(3)4)10-9-20(26)24(18)11-16-5-7-17(21)8-6-16/h5-8,14-15,18H,9-13H2,1-4H3,(H,22,25)/t18-/m0/s1
InChIKeyCOJNSHGYYJDPOC-SFHVURJKSA-N
XLogP2.41
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-N-propan-2-ylacetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(3S)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide
CID 95556316
(3R)-4-[(4-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95558414
4-[(4-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56879089
(3R)-4-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-yl-2-oxoethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95455969
N-cyclopropyl-3-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]propanamide
CID 95552265
1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56869849
(3R)-1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95550050
3-[(3S)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-N,N-dimethylpropanamide
CID 95524892
(3S)-4-[(4-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95550433
4-[(4-fluorophenyl)methyl]-1-(2-methoxyethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56862645
4-[(4-fluorophenyl)methyl]-1-(piperidine-1-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56867661
4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one
CID 56880965

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-N-propan-2-ylacetamide (CID 95532226) is 2-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)CN1CCC(=O)N(Cc2ccc(F)cc2)[C@H](C(C)C)C1.
What is the InChIKey of 2-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-N-propan-2-ylacetamide?
The InChIKey is COJNSHGYYJDPOC-SFHVURJKSA-N. The full InChI is InChI=1S/C20H30FN3O2/c1-14(2)18-12-23(13-19(25)22-15(3)4)10-9-20(26)24(18)11-16-5-7-17(21)8-6-16/h5-8,14-15,18H,9-13H2,1-4H3,(H,22,25)/t18-/m0/s1.
What are the key properties of 2-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-N-propan-2-ylacetamide?
2-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-N-propan-2-ylacetamide has a molecular weight of 363.48 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 95532226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).