(5S)-7-[2-[(3-fluorophenyl)methyl]pyridine-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

C25H22FN3O3 — CID 125018428

IUPAC(5S)-7-[2-[(3-fluorophenyl)methyl]pyridine-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESO=C(c1ccnc(Cc2cccc(F)c2)c1)N1CC[C@]2(C1)CN(c1ccccc1)C(=O)O2
InChIInChI=1S/C25H22FN3O3/c26-20-6-4-5-18(13-20)14-21-15-19(9-11-27-21)23(30)28-12-10-25(16-28)17-29(24(31)32-25)22-7-2-1-3-8-22/h1-9,11,13,15H,10,12,14,16-17H2/t25-/m0/s1
InChIKeyXOSOERYZAHUAQE-VWLOTQADSA-N
MW431.47 g/mol
LogP4.05
Rot. Bonds4

About (5S)-7-[2-[(3-fluorophenyl)methyl]pyridine-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

(5S)-7-[2-[(3-fluorophenyl)methyl]pyridine-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (PubChem CID 125018428) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is (5S)-7-[2-[(3-fluorophenyl)methyl]pyridine-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(5S)-7-[2-[(3-fluorophenyl)methyl]pyridine-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
PubChem CID125018428
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name(5S)-7-[2-[(3-fluorophenyl)methyl]pyridine-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESO=C(c1ccnc(Cc2cccc(F)c2)c1)N1CC[C@]2(C1)CN(c1ccccc1)C(=O)O2
InChIInChI=1S/C25H22FN3O3/c26-20-6-4-5-18(13-20)14-21-15-19(9-11-27-21)23(30)28-12-10-25(16-28)17-29(24(31)32-25)22-7-2-1-3-8-22/h1-9,11,13,15H,10,12,14,16-17H2/t25-/m0/s1
InChIKeyXOSOERYZAHUAQE-VWLOTQADSA-N
XLogP4.05
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-[2-[(3-fluorophenyl)methyl]pyridine-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The IUPAC name of (5S)-7-[2-[(3-fluorophenyl)methyl]pyridine-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (CID 125018428) is (5S)-7-[2-[(3-fluorophenyl)methyl]pyridine-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.
What is the SMILES notation for (5S)-7-[2-[(3-fluorophenyl)methyl]pyridine-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The canonical SMILES for (5S)-7-[2-[(3-fluorophenyl)methyl]pyridine-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is O=C(c1ccnc(Cc2cccc(F)c2)c1)N1CC[C@]2(C1)CN(c1ccccc1)C(=O)O2.
What is the InChIKey of (5S)-7-[2-[(3-fluorophenyl)methyl]pyridine-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The InChIKey is XOSOERYZAHUAQE-VWLOTQADSA-N. The full InChI is InChI=1S/C25H22FN3O3/c26-20-6-4-5-18(13-20)14-21-15-19(9-11-27-21)23(30)28-12-10-25(16-28)17-29(24(31)32-25)22-7-2-1-3-8-22/h1-9,11,13,15H,10,12,14,16-17H2/t25-/m0/s1.
What are the key properties of (5S)-7-[2-[(3-fluorophenyl)methyl]pyridine-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
(5S)-7-[2-[(3-fluorophenyl)methyl]pyridine-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one has a molecular weight of 431.47 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[2-[(3-fluorophenyl)methyl]pyridine-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 125018428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).