3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylethyl]benzamide

C25H29FN4O2 — CID 130357224

IUPAC3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@H](NC(=O)c1cc(F)cc(CN2C(=O)CC3(CCCCC3)N=C2N)c1)c1ccccc1
InChIInChI=1S/C25H29FN4O2/c1-17(19-8-4-2-5-9-19)28-23(32)20-12-18(13-21(26)14-20)16-30-22(31)15-25(29-24(30)27)10-6-3-7-11-25/h2,4-5,8-9,12-14,17H,3,6-7,10-11,15-16H2,1H3,(H2,27,29)(H,28,32)/t17-/m0/s1
InChIKeyXPMYHPMDJWVHJP-KRWDZBQOSA-N
MW436.53 g/mol
LogP4.07
Rot. Bonds5

About 3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylethyl]benzamide

3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 130357224) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylethyl]benzamide
PubChem CID130357224
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Name3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@H](NC(=O)c1cc(F)cc(CN2C(=O)CC3(CCCCC3)N=C2N)c1)c1ccccc1
InChIInChI=1S/C25H29FN4O2/c1-17(19-8-4-2-5-9-19)28-23(32)20-12-18(13-21(26)14-20)16-30-22(31)15-25(29-24(30)27)10-6-3-7-11-25/h2,4-5,8-9,12-14,17H,3,6-7,10-11,15-16H2,1H3,(H2,27,29)(H,28,32)/t17-/m0/s1
InChIKeyXPMYHPMDJWVHJP-KRWDZBQOSA-N
XLogP4.07
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylethyl]benzamide (CID 130357224) is 3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylethyl]benzamide is C[C@H](NC(=O)c1cc(F)cc(CN2C(=O)CC3(CCCCC3)N=C2N)c1)c1ccccc1.
What is the InChIKey of 3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is XPMYHPMDJWVHJP-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-17(19-8-4-2-5-9-19)28-23(32)20-12-18(13-21(26)14-20)16-30-22(31)15-25(29-24(30)27)10-6-3-7-11-25/h2,4-5,8-9,12-14,17H,3,6-7,10-11,15-16H2,1H3,(H2,27,29)(H,28,32)/t17-/m0/s1.
What are the key properties of 3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylethyl]benzamide?
3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 436.53 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 130357224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).