(E)-1-[(1R,8S)-5-[4-(3-fluoropropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-3-phenylprop-2-en-1-one

C27H32FN3O — CID 177370951

IUPAC(E)-1-[(1R,8S)-5-[4-(3-fluoropropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CC[C@@H]2C[C@H]1c1cc(N3CCN(CCCF)CC3)ccc12
InChIInChI=1S/C27H32FN3O/c28-12-4-13-29-15-17-30(18-16-29)23-8-9-24-22-11-14-31(26(19-22)25(24)20-23)27(32)10-7-21-5-2-1-3-6-21/h1-3,5-10,20,22,26H,4,11-19H2/b10-7+/t22-,26+/m1/s1
InChIKeyBUPHAKNPGZLFJL-BJQOXMAESA-N
MW433.57 g/mol
LogP4.64
Rot. Bonds6

About (E)-1-[(1R,8S)-5-[4-(3-fluoropropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-3-phenylprop-2-en-1-one

(E)-1-[(1R,8S)-5-[4-(3-fluoropropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-3-phenylprop-2-en-1-one (PubChem CID 177370951) has the molecular formula C27H32FN3O and a molecular weight of 433.57 g/mol. Its IUPAC name is (E)-1-[(1R,8S)-5-[4-(3-fluoropropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1R,8S)-5-[4-(3-fluoropropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-3-phenylprop-2-en-1-one
PubChem CID177370951
Molecular FormulaC27H32FN3O
Molecular Weight433.57 g/mol
Exact Mass433.25
IUPAC Name(E)-1-[(1R,8S)-5-[4-(3-fluoropropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CC[C@@H]2C[C@H]1c1cc(N3CCN(CCCF)CC3)ccc12
InChIInChI=1S/C27H32FN3O/c28-12-4-13-29-15-17-30(18-16-29)23-8-9-24-22-11-14-31(26(19-22)25(24)20-23)27(32)10-7-21-5-2-1-3-6-21/h1-3,5-10,20,22,26H,4,11-19H2/b10-7+/t22-,26+/m1/s1
InChIKeyBUPHAKNPGZLFJL-BJQOXMAESA-N
XLogP4.64
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1R,8S)-5-[4-(3-fluoropropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(1R,8S)-5-[4-(3-fluoropropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-3-phenylprop-2-en-1-one (CID 177370951) is (E)-1-[(1R,8S)-5-[4-(3-fluoropropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(1R,8S)-5-[4-(3-fluoropropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(1R,8S)-5-[4-(3-fluoropropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CC[C@@H]2C[C@H]1c1cc(N3CCN(CCCF)CC3)ccc12.
What is the InChIKey of (E)-1-[(1R,8S)-5-[4-(3-fluoropropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-3-phenylprop-2-en-1-one?
The InChIKey is BUPHAKNPGZLFJL-BJQOXMAESA-N. The full InChI is InChI=1S/C27H32FN3O/c28-12-4-13-29-15-17-30(18-16-29)23-8-9-24-22-11-14-31(26(19-22)25(24)20-23)27(32)10-7-21-5-2-1-3-6-21/h1-3,5-10,20,22,26H,4,11-19H2/b10-7+/t22-,26+/m1/s1.
What are the key properties of (E)-1-[(1R,8S)-5-[4-(3-fluoropropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(1R,8S)-5-[4-(3-fluoropropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-3-phenylprop-2-en-1-one has a molecular weight of 433.57 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1R,8S)-5-[4-(3-fluoropropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 177370951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).