(2R)-11-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C27H32FN5O2 — CID 134804778

IUPAC(2R)-11-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(c1ccc(N2CC3CC(C2)[C@H]2CCCC(=O)N2C3)nc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C27H32FN5O2/c28-22-5-7-23(8-6-22)30-10-12-31(13-11-30)27(35)20-4-9-25(29-15-20)32-16-19-14-21(18-32)24-2-1-3-26(34)33(24)17-19/h4-9,15,19,21,24H,1-3,10-14,16-18H2/t19?,21?,24-/m1/s1
InChIKeyUKGPEOPQIRUWFU-NFDBJIOVSA-N
MW477.58 g/mol
LogP3.02
Rot. Bonds3

About (2R)-11-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(2R)-11-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 134804778) has the molecular formula C27H32FN5O2 and a molecular weight of 477.58 g/mol. Its IUPAC name is (2R)-11-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(2R)-11-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID134804778
Molecular FormulaC27H32FN5O2
Molecular Weight477.58 g/mol
Exact Mass477.25
IUPAC Name(2R)-11-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(c1ccc(N2CC3CC(C2)[C@H]2CCCC(=O)N2C3)nc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C27H32FN5O2/c28-22-5-7-23(8-6-22)30-10-12-31(13-11-30)27(35)20-4-9-25(29-15-20)32-16-19-14-21(18-32)24-2-1-3-26(34)33(24)17-19/h4-9,15,19,21,24H,1-3,10-14,16-18H2/t19?,21?,24-/m1/s1
InChIKeyUKGPEOPQIRUWFU-NFDBJIOVSA-N
XLogP3.02
TPSA59.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-11-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (2R)-11-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 134804778) is (2R)-11-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (2R)-11-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (2R)-11-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C(c1ccc(N2CC3CC(C2)[C@H]2CCCC(=O)N2C3)nc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (2R)-11-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is UKGPEOPQIRUWFU-NFDBJIOVSA-N. The full InChI is InChI=1S/C27H32FN5O2/c28-22-5-7-23(8-6-22)30-10-12-31(13-11-30)27(35)20-4-9-25(29-15-20)32-16-19-14-21(18-32)24-2-1-3-26(34)33(24)17-19/h4-9,15,19,21,24H,1-3,10-14,16-18H2/t19?,21?,24-/m1/s1.
What are the key properties of (2R)-11-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(2R)-11-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 477.58 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-11-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 134804778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).