(3S)-1-(5-aminopentanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

C20H30FN3O2 — CID 95554671

IUPAC(3S)-1-(5-aminopentanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@H]1CN(C(=O)CCCCN)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H30FN3O2/c1-15(2)18-14-23(19(25)5-3-4-11-22)12-10-20(26)24(18)13-16-6-8-17(21)9-7-16/h6-9,15,18H,3-5,10-14,22H2,1-2H3/t18-/m1/s1
InChIKeyHFYSMAGHMAIWMY-GOSISDBHSA-N
MW363.48 g/mol
LogP2.54
Rot. Bonds7

About (3S)-1-(5-aminopentanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

(3S)-1-(5-aminopentanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95554671) has the molecular formula C20H30FN3O2 and a molecular weight of 363.48 g/mol. Its IUPAC name is (3S)-1-(5-aminopentanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3S)-1-(5-aminopentanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95554671
Molecular FormulaC20H30FN3O2
Molecular Weight363.48 g/mol
Exact Mass363.23
IUPAC Name(3S)-1-(5-aminopentanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@H]1CN(C(=O)CCCCN)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H30FN3O2/c1-15(2)18-14-23(19(25)5-3-4-11-22)12-10-20(26)24(18)13-16-6-8-17(21)9-7-16/h6-9,15,18H,3-5,10-14,22H2,1-2H3/t18-/m1/s1
InChIKeyHFYSMAGHMAIWMY-GOSISDBHSA-N
XLogP2.54
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(6-aminohexanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95707487
(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(2-propan-2-ylsulfanylacetyl)-1,4-diazepan-5-one
CID 95708175
N-[2-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
CID 95555186
4-[(4-fluorophenyl)methyl]-1-(piperidine-1-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56867661
(3R)-1-benzoyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95552088
(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one
CID 95560970
(3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95558848
2-[(3S)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide
CID 95556316
(3S)-4-[(4-fluorophenyl)methyl]-1-(6-oxo-1H-pyrazine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95555058
(3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95554395
(3R)-4-[(4-fluorophenyl)methyl]-1-(6-methylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95552853
(3R)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95553878

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-aminopentanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3S)-1-(5-aminopentanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (CID 95554671) is (3S)-1-(5-aminopentanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3S)-1-(5-aminopentanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3S)-1-(5-aminopentanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is CC(C)[C@H]1CN(C(=O)CCCCN)CCC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of (3S)-1-(5-aminopentanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is HFYSMAGHMAIWMY-GOSISDBHSA-N. The full InChI is InChI=1S/C20H30FN3O2/c1-15(2)18-14-23(19(25)5-3-4-11-22)12-10-20(26)24(18)13-16-6-8-17(21)9-7-16/h6-9,15,18H,3-5,10-14,22H2,1-2H3/t18-/m1/s1.
What are the key properties of (3S)-1-(5-aminopentanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
(3S)-1-(5-aminopentanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 363.48 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-aminopentanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95554671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).