benzyl 4-[(3S)-3-amino-4-(4-fluorophenyl)sulfanylbutanoyl]-1,4-diazepane-1-carboxylate

C23H28FN3O3S — CID 25005207

IUPACbenzyl 4-[(3S)-3-amino-4-(4-fluorophenyl)sulfanylbutanoyl]-1,4-diazepane-1-carboxylate
SMILESN[C@H](CSc1ccc(F)cc1)CC(=O)N1CCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C23H28FN3O3S/c24-19-7-9-21(10-8-19)31-17-20(25)15-22(28)26-11-4-12-27(14-13-26)23(29)30-16-18-5-2-1-3-6-18/h1-3,5-10,20H,4,11-17,25H2/t20-/m0/s1
InChIKeyDOXQCVUGTPEWLZ-FQEVSTJZSA-N
MW445.56 g/mol
LogP3.51
Rot. Bonds7

About benzyl 4-[(3S)-3-amino-4-(4-fluorophenyl)sulfanylbutanoyl]-1,4-diazepane-1-carboxylate

benzyl 4-[(3S)-3-amino-4-(4-fluorophenyl)sulfanylbutanoyl]-1,4-diazepane-1-carboxylate (PubChem CID 25005207) has the molecular formula C23H28FN3O3S and a molecular weight of 445.56 g/mol. Its IUPAC name is benzyl 4-[(3S)-3-amino-4-(4-fluorophenyl)sulfanylbutanoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(3S)-3-amino-4-(4-fluorophenyl)sulfanylbutanoyl]-1,4-diazepane-1-carboxylate
PubChem CID25005207
Molecular FormulaC23H28FN3O3S
Molecular Weight445.56 g/mol
Exact Mass445.18
IUPAC Namebenzyl 4-[(3S)-3-amino-4-(4-fluorophenyl)sulfanylbutanoyl]-1,4-diazepane-1-carboxylate
SMILESN[C@H](CSc1ccc(F)cc1)CC(=O)N1CCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C23H28FN3O3S/c24-19-7-9-21(10-8-19)31-17-20(25)15-22(28)26-11-4-12-27(14-13-26)23(29)30-16-18-5-2-1-3-6-18/h1-3,5-10,20H,4,11-17,25H2/t20-/m0/s1
InChIKeyDOXQCVUGTPEWLZ-FQEVSTJZSA-N
XLogP3.51
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3S)-3-amino-4-(4-fluorophenyl)sulfanylbutanoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 4-[(3S)-3-amino-4-(4-fluorophenyl)sulfanylbutanoyl]-1,4-diazepane-1-carboxylate (CID 25005207) is benzyl 4-[(3S)-3-amino-4-(4-fluorophenyl)sulfanylbutanoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-[(3S)-3-amino-4-(4-fluorophenyl)sulfanylbutanoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 4-[(3S)-3-amino-4-(4-fluorophenyl)sulfanylbutanoyl]-1,4-diazepane-1-carboxylate is N[C@H](CSc1ccc(F)cc1)CC(=O)N1CCCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[(3S)-3-amino-4-(4-fluorophenyl)sulfanylbutanoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is DOXQCVUGTPEWLZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28FN3O3S/c24-19-7-9-21(10-8-19)31-17-20(25)15-22(28)26-11-4-12-27(14-13-26)23(29)30-16-18-5-2-1-3-6-18/h1-3,5-10,20H,4,11-17,25H2/t20-/m0/s1.
What are the key properties of benzyl 4-[(3S)-3-amino-4-(4-fluorophenyl)sulfanylbutanoyl]-1,4-diazepane-1-carboxylate?
benzyl 4-[(3S)-3-amino-4-(4-fluorophenyl)sulfanylbutanoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(3S)-3-amino-4-(4-fluorophenyl)sulfanylbutanoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 25005207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).