[(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(4-fluorophenyl)-2-pyridinyl]methanone

C25H21FN4O2 — CID 59369844

IUPAC[(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(4-fluorophenyl)-2-pyridinyl]methanone
SMILESO=C(c1ncccc1-c1ccc(F)cc1)N1C[C@H]2C[C@H]2[C@H]1CNc1nc2ccccc2o1
InChIInChI=1S/C25H21FN4O2/c26-17-9-7-15(8-10-17)18-4-3-11-27-23(18)24(31)30-14-16-12-19(16)21(30)13-28-25-29-20-5-1-2-6-22(20)32-25/h1-11,16,19,21H,12-14H2,(H,28,29)/t16-,19-,21-/m1/s1
InChIKeyPLORXQLULCCVLC-OZOXKJRCSA-N
MW428.47 g/mol
LogP4.60
Rot. Bonds5

About [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(4-fluorophenyl)-2-pyridinyl]methanone

[(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(4-fluorophenyl)-2-pyridinyl]methanone (PubChem CID 59369844) has the molecular formula C25H21FN4O2 and a molecular weight of 428.47 g/mol. Its IUPAC name is [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(4-fluorophenyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(4-fluorophenyl)-2-pyridinyl]methanone
PubChem CID59369844
Molecular FormulaC25H21FN4O2
Molecular Weight428.47 g/mol
Exact Mass428.16
IUPAC Name[(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(4-fluorophenyl)-2-pyridinyl]methanone
SMILESO=C(c1ncccc1-c1ccc(F)cc1)N1C[C@H]2C[C@H]2[C@H]1CNc1nc2ccccc2o1
InChIInChI=1S/C25H21FN4O2/c26-17-9-7-15(8-10-17)18-4-3-11-27-23(18)24(31)30-14-16-12-19(16)21(30)13-28-25-29-20-5-1-2-6-22(20)32-25/h1-11,16,19,21H,12-14H2,(H,28,29)/t16-,19-,21-/m1/s1
InChIKeyPLORXQLULCCVLC-OZOXKJRCSA-N
XLogP4.60
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(4-fluorophenyl)-2-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(4-fluorophenyl)-2-pyridinyl]methanone?
The IUPAC name of [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(4-fluorophenyl)-2-pyridinyl]methanone (CID 59369844) is [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(4-fluorophenyl)-2-pyridinyl]methanone.
What is the SMILES notation for [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(4-fluorophenyl)-2-pyridinyl]methanone?
The canonical SMILES for [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(4-fluorophenyl)-2-pyridinyl]methanone is O=C(c1ncccc1-c1ccc(F)cc1)N1C[C@H]2C[C@H]2[C@H]1CNc1nc2ccccc2o1.
What is the InChIKey of [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(4-fluorophenyl)-2-pyridinyl]methanone?
The InChIKey is PLORXQLULCCVLC-OZOXKJRCSA-N. The full InChI is InChI=1S/C25H21FN4O2/c26-17-9-7-15(8-10-17)18-4-3-11-27-23(18)24(31)30-14-16-12-19(16)21(30)13-28-25-29-20-5-1-2-6-22(20)32-25/h1-11,16,19,21H,12-14H2,(H,28,29)/t16-,19-,21-/m1/s1.
What are the key properties of [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(4-fluorophenyl)-2-pyridinyl]methanone?
[(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(4-fluorophenyl)-2-pyridinyl]methanone has a molecular weight of 428.47 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(4-fluorophenyl)-2-pyridinyl]methanone is sourced from PubChem (CID 59369844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).