(1S,3R,6R,7S,9S)-N-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

C26H26FN3O4 — CID 23181328

IUPAC(1S,3R,6R,7S,9S)-N-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C1O[C@@H]2C[C@@H]3C[C@H]2[C@@H]1[C@H]3C(=O)Nc1cccc(C(=O)N2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C26H26FN3O4/c27-19-6-1-2-7-20(19)29-8-10-30(11-9-29)25(32)15-4-3-5-17(12-15)28-24(31)22-16-13-18-21(14-16)34-26(33)23(18)22/h1-7,12,16,18,21-23H,8-11,13-14H2,(H,28,31)/t16-,18+,21+,22-,23+/m0/s1
InChIKeyXRHZLDPHMSTEPM-PIXNORKHSA-N
MW463.51 g/mol
LogP2.92
Rot. Bonds4

About (1S,3R,6R,7S,9S)-N-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

(1S,3R,6R,7S,9S)-N-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 23181328) has the molecular formula C26H26FN3O4 and a molecular weight of 463.51 g/mol. Its IUPAC name is (1S,3R,6R,7S,9S)-N-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1S,3R,6R,7S,9S)-N-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID23181328
Molecular FormulaC26H26FN3O4
Molecular Weight463.51 g/mol
Exact Mass463.19
IUPAC Name(1S,3R,6R,7S,9S)-N-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C1O[C@@H]2C[C@@H]3C[C@H]2[C@@H]1[C@H]3C(=O)Nc1cccc(C(=O)N2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C26H26FN3O4/c27-19-6-1-2-7-20(19)29-8-10-30(11-9-29)25(32)15-4-3-5-17(12-15)28-24(31)22-16-13-18-21(14-16)34-26(33)23(18)22/h1-7,12,16,18,21-23H,8-11,13-14H2,(H,28,31)/t16-,18+,21+,22-,23+/m0/s1
InChIKeyXRHZLDPHMSTEPM-PIXNORKHSA-N
XLogP2.92
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 50744726
(1S,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
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CID 22525365
(1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-N-[3-(piperidine-1-carbonyl)phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124580201
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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R,7S,9S)-N-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (1S,3R,6R,7S,9S)-N-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 23181328) is (1S,3R,6R,7S,9S)-N-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1S,3R,6R,7S,9S)-N-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1S,3R,6R,7S,9S)-N-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is O=C1O[C@@H]2C[C@@H]3C[C@H]2[C@@H]1[C@H]3C(=O)Nc1cccc(C(=O)N2CCN(c3ccccc3F)CC2)c1.
What is the InChIKey of (1S,3R,6R,7S,9S)-N-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is XRHZLDPHMSTEPM-PIXNORKHSA-N. The full InChI is InChI=1S/C26H26FN3O4/c27-19-6-1-2-7-20(19)29-8-10-30(11-9-29)25(32)15-4-3-5-17(12-15)28-24(31)22-16-13-18-21(14-16)34-26(33)23(18)22/h1-7,12,16,18,21-23H,8-11,13-14H2,(H,28,31)/t16-,18+,21+,22-,23+/m0/s1.
What are the key properties of (1S,3R,6R,7S,9S)-N-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1S,3R,6R,7S,9S)-N-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 463.51 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R,7S,9S)-N-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 23181328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).