2-[(3R,4S)-1-[(4-fluorophenyl)methyl]-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

C27H34FN3O3 — CID 25312782

IUPAC2-[(3R,4S)-1-[(4-fluorophenyl)methyl]-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(Cc2ccc(F)cc2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C27H34FN3O3/c28-24-6-4-19(5-7-24)14-29-10-8-21(13-27(33)34)22(17-29)9-11-30-15-20-12-23(18-30)25-2-1-3-26(32)31(25)16-20/h1-7,20-23H,8-18H2,(H,33,34)/t20-,21-,22-,23+/m0/s1
InChIKeyYXFDKHISBMNSPB-CWBXHPNXSA-N
MW467.59 g/mol
LogP3.41
Rot. Bonds7

About 2-[(3R,4S)-1-[(4-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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 25312782) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[(4-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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 CID25312782
Molecular FormulaC27H34FN3O3
Molecular Weight467.59 g/mol
Exact Mass467.26
IUPAC Name2-[(3R,4S)-1-[(4-fluorophenyl)methyl]-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(Cc2ccc(F)cc2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C27H34FN3O3/c28-24-6-4-19(5-7-24)14-29-10-8-21(13-27(33)34)22(17-29)9-11-30-15-20-12-23(18-30)25-2-1-3-26(32)31(25)16-20/h1-7,20-23H,8-18H2,(H,33,34)/t20-,21-,22-,23+/m0/s1
InChIKeyYXFDKHISBMNSPB-CWBXHPNXSA-N
XLogP3.41
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.41
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-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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 25312782) is 2-[(3R,4S)-1-[(4-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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(Cc2ccc(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-fluorophenyl)methyl]-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 YXFDKHISBMNSPB-CWBXHPNXSA-N. The full InChI is InChI=1S/C27H34FN3O3/c28-24-6-4-19(5-7-24)14-29-10-8-21(13-27(33)34)22(17-29)9-11-30-15-20-12-23(18-30)25-2-1-3-26(32)31(25)16-20/h1-7,20-23H,8-18H2,(H,33,34)/t20-,21-,22-,23+/m0/s1.
What are the key properties of 2-[(3R,4S)-1-[(4-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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 467.59 g/mol, XLogP of 3.41, 7 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-fluorophenyl)methyl]-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 25312782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).