[(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-(1-propylpyrazol-4-yl)methanone

C13H21FN4O — CID 164631675

IUPAC[(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-(1-propylpyrazol-4-yl)methanone
SMILESCCCn1cc(C(=O)N2CCNC[C@](C)(F)C2)cn1
InChIInChI=1S/C13H21FN4O/c1-3-5-18-8-11(7-16-18)12(19)17-6-4-15-9-13(2,14)10-17/h7-8,15H,3-6,9-10H2,1-2H3/t13-/m0/s1
InChIKeyDDEGCTHKNLPOHW-ZDUSSCGKSA-N
MW268.34 g/mol
LogP1.07
Rot. Bonds3

About [(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-(1-propylpyrazol-4-yl)methanone

[(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-(1-propylpyrazol-4-yl)methanone (PubChem CID 164631675) has the molecular formula C13H21FN4O and a molecular weight of 268.34 g/mol. Its IUPAC name is [(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-(1-propylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-(1-propylpyrazol-4-yl)methanone
PubChem CID164631675
Molecular FormulaC13H21FN4O
Molecular Weight268.34 g/mol
Exact Mass268.17
IUPAC Name[(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-(1-propylpyrazol-4-yl)methanone
SMILESCCCn1cc(C(=O)N2CCNC[C@](C)(F)C2)cn1
InChIInChI=1S/C13H21FN4O/c1-3-5-18-8-11(7-16-18)12(19)17-6-4-15-9-13(2,14)10-17/h7-8,15H,3-6,9-10H2,1-2H3/t13-/m0/s1
InChIKeyDDEGCTHKNLPOHW-ZDUSSCGKSA-N
XLogP1.07
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-(1-propylpyrazol-4-yl)methanone?
The IUPAC name of [(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-(1-propylpyrazol-4-yl)methanone (CID 164631675) is [(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-(1-propylpyrazol-4-yl)methanone.
What is the SMILES notation for [(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-(1-propylpyrazol-4-yl)methanone?
The canonical SMILES for [(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-(1-propylpyrazol-4-yl)methanone is CCCn1cc(C(=O)N2CCNC[C@](C)(F)C2)cn1.
What is the InChIKey of [(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-(1-propylpyrazol-4-yl)methanone?
The InChIKey is DDEGCTHKNLPOHW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H21FN4O/c1-3-5-18-8-11(7-16-18)12(19)17-6-4-15-9-13(2,14)10-17/h7-8,15H,3-6,9-10H2,1-2H3/t13-/m0/s1.
What are the key properties of [(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-(1-propylpyrazol-4-yl)methanone?
[(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-(1-propylpyrazol-4-yl)methanone has a molecular weight of 268.34 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-(1-propylpyrazol-4-yl)methanone is sourced from PubChem (CID 164631675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).