(2S)-2-amino-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one

C23H23FN4O2 — CID 51039768

IUPAC(2S)-2-amino-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C23H23FN4O2/c24-16-5-6-18-21(12-16)30-27-22(18)14-7-9-28(10-8-14)23(29)19(25)11-15-13-26-20-4-2-1-3-17(15)20/h1-6,12-14,19,26H,7-11,25H2/t19-/m0/s1
InChIKeyVBXJZIULAKTUKB-IBGZPJMESA-N
MW406.46 g/mol
LogP3.72
Rot. Bonds4

About (2S)-2-amino-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one

(2S)-2-amino-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one (PubChem CID 51039768) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
PubChem CID51039768
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name(2S)-2-amino-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C23H23FN4O2/c24-16-5-6-18-21(12-16)30-27-22(18)14-7-9-28(10-8-14)23(29)19(25)11-15-13-26-20-4-2-1-3-17(15)20/h1-6,12-14,19,26H,7-11,25H2/t19-/m0/s1
InChIKeyVBXJZIULAKTUKB-IBGZPJMESA-N
XLogP3.72
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one (CID 51039768) is (2S)-2-amino-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
The InChIKey is VBXJZIULAKTUKB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23FN4O2/c24-16-5-6-18-21(12-16)30-27-22(18)14-7-9-28(10-8-14)23(29)19(25)11-15-13-26-20-4-2-1-3-17(15)20/h1-6,12-14,19,26H,7-11,25H2/t19-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
(2S)-2-amino-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one has a molecular weight of 406.46 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 51039768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).