3-[2-(benzylamino)-2-oxoethyl]-N-(2-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C29H30FN5O3 — CID 5100018

IUPAC3-[2-(benzylamino)-2-oxoethyl]-N-(2-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESO=C(CN1CN(c2ccccc2)C2(CCN(C(=O)Nc3ccccc3F)CC2)C1=O)NCc1ccccc1
InChIInChI=1S/C29H30FN5O3/c30-24-13-7-8-14-25(24)32-28(38)33-17-15-29(16-18-33)27(37)34(21-35(29)23-11-5-2-6-12-23)20-26(36)31-19-22-9-3-1-4-10-22/h1-14H,15-21H2,(H,31,36)(H,32,38)
InChIKeyNSKCNLFTOOCVPA-UHFFFAOYSA-N
MW515.59 g/mol
LogP3.81
Rot. Bonds6

About 3-[2-(benzylamino)-2-oxoethyl]-N-(2-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

3-[2-(benzylamino)-2-oxoethyl]-N-(2-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 5100018) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is 3-[2-(benzylamino)-2-oxoethyl]-N-(2-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name3-[2-(benzylamino)-2-oxoethyl]-N-(2-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
PubChem CID5100018
Molecular FormulaC29H30FN5O3
Molecular Weight515.59 g/mol
Exact Mass515.23
IUPAC Name3-[2-(benzylamino)-2-oxoethyl]-N-(2-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESO=C(CN1CN(c2ccccc2)C2(CCN(C(=O)Nc3ccccc3F)CC2)C1=O)NCc1ccccc1
InChIInChI=1S/C29H30FN5O3/c30-24-13-7-8-14-25(24)32-28(38)33-17-15-29(16-18-33)27(37)34(21-35(29)23-11-5-2-6-12-23)20-26(36)31-19-22-9-3-1-4-10-22/h1-14H,15-21H2,(H,31,36)(H,32,38)
InChIKeyNSKCNLFTOOCVPA-UHFFFAOYSA-N
XLogP3.81
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(benzylamino)-2-oxoethyl]-N-(4-ethylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3619703
N-benzyl-3-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3885077
3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2,4-difluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 5162021
N-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3940733
2-(8-butanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 3530304
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CID 17456278
N-naphthalen-1-yl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 5032595
N-[(4-fluorophenyl)methyl]-2-[8-(3-methylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 5012251
N-benzyl-2-[8-(2,6-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 5227394
3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3670066
N-benzyl-2-[4-oxo-1-phenyl-8-(3,5,5-trimethylhexanoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 3570865
N-(2-methylphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3522833

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzylamino)-2-oxoethyl]-N-(2-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 3-[2-(benzylamino)-2-oxoethyl]-N-(2-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 5100018) is 3-[2-(benzylamino)-2-oxoethyl]-N-(2-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 3-[2-(benzylamino)-2-oxoethyl]-N-(2-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 3-[2-(benzylamino)-2-oxoethyl]-N-(2-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)Nc3ccccc3F)CC2)C1=O)NCc1ccccc1.
What is the InChIKey of 3-[2-(benzylamino)-2-oxoethyl]-N-(2-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The InChIKey is NSKCNLFTOOCVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O3/c30-24-13-7-8-14-25(24)32-28(38)33-17-15-29(16-18-33)27(37)34(21-35(29)23-11-5-2-6-12-23)20-26(36)31-19-22-9-3-1-4-10-22/h1-14H,15-21H2,(H,31,36)(H,32,38).
What are the key properties of 3-[2-(benzylamino)-2-oxoethyl]-N-(2-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
3-[2-(benzylamino)-2-oxoethyl]-N-(2-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 515.59 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzylamino)-2-oxoethyl]-N-(2-fluorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 5100018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).