2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid

C27H32FN3O4 — CID 25312702

IUPAC2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)c2ccc(F)cc2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C27H32FN3O4/c28-23-6-4-19(5-7-23)27(35)30-11-9-20(13-26(33)34)21(17-30)8-10-29-14-18-12-22(16-29)24-2-1-3-25(32)31(24)15-18/h1-7,18,20-22H,8-17H2,(H,33,34)/t18-,20-,21-,22+/m0/s1
InChIKeyTUPXGOFVOFZICT-JKLQHZFJSA-N
MW481.57 g/mol
LogP3.05
Rot. Bonds6

About 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid (PubChem CID 25312702) has the molecular formula C27H32FN3O4 and a molecular weight of 481.57 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid
PubChem CID25312702
Molecular FormulaC27H32FN3O4
Molecular Weight481.57 g/mol
Exact Mass481.24
IUPAC Name2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)c2ccc(F)cc2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C27H32FN3O4/c28-23-6-4-19(5-7-23)27(35)30-11-9-20(13-26(33)34)21(17-30)8-10-29-14-18-12-22(16-29)24-2-1-3-25(32)31(24)15-18/h1-7,18,20-22H,8-17H2,(H,33,34)/t18-,20-,21-,22+/m0/s1
InChIKeyTUPXGOFVOFZICT-JKLQHZFJSA-N
XLogP3.05
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid (CID 25312702) is 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)c2ccc(F)cc2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is TUPXGOFVOFZICT-JKLQHZFJSA-N. The full InChI is InChI=1S/C27H32FN3O4/c28-23-6-4-19(5-7-23)27(35)30-11-9-20(13-26(33)34)21(17-30)8-10-29-14-18-12-22(16-29)24-2-1-3-25(32)31(24)15-18/h1-7,18,20-22H,8-17H2,(H,33,34)/t18-,20-,21-,22+/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 481.57 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 25312702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).