(5S)-3'-[2-(azepan-1-yl)-2-oxoethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione

C21H27N3O3 — CID 41138995

IUPAC(5S)-3'-[2-(azepan-1-yl)-2-oxoethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
SMILESO=C(CN1C(=O)N[C@]2(CCCCc3ccccc32)C1=O)N1CCCCCC1
InChIInChI=1S/C21H27N3O3/c25-18(23-13-7-1-2-8-14-23)15-24-19(26)21(22-20(24)27)12-6-5-10-16-9-3-4-11-17(16)21/h3-4,9,11H,1-2,5-8,10,12-15H2,(H,22,27)/t21-/m0/s1
InChIKeySNPOGGXCOMYPPK-NRFANRHFSA-N
MW369.47 g/mol
LogP2.56
Rot. Bonds2

About (5S)-3'-[2-(azepan-1-yl)-2-oxoethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione

(5S)-3'-[2-(azepan-1-yl)-2-oxoethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione (PubChem CID 41138995) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (5S)-3'-[2-(azepan-1-yl)-2-oxoethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(5S)-3'-[2-(azepan-1-yl)-2-oxoethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
PubChem CID41138995
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(5S)-3'-[2-(azepan-1-yl)-2-oxoethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
SMILESO=C(CN1C(=O)N[C@]2(CCCCc3ccccc32)C1=O)N1CCCCCC1
InChIInChI=1S/C21H27N3O3/c25-18(23-13-7-1-2-8-14-23)15-24-19(26)21(22-20(24)27)12-6-5-10-16-9-3-4-11-17(16)21/h3-4,9,11H,1-2,5-8,10,12-15H2,(H,22,27)/t21-/m0/s1
InChIKeySNPOGGXCOMYPPK-NRFANRHFSA-N
XLogP2.56
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

(4S)-3'-[2-(azepan-1-yl)-2-oxoethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 2705993
(4R)-3'-(2-oxo-2-piperidin-1-ylethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 2706127
(3S)-3'-(2-oxo-2-piperidin-1-ylethyl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 2702948
(5R)-3'-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
CID 26011393
(5R)-3'-(2-chloroprop-2-enyl)spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
CID 41258996
(4R)-3'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 2464913
2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetamide
CID 2705974
(3S)-3'-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 26624665
3'-[2-(azepan-1-yl)-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 3527073
(4S)-3'-(2-oxo-2-piperidin-1-ylethyl)spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 2442760
(4R)-3'-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 11925713
2-(2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl)-N-phenylacetamide
CID 42964281

Frequently Asked Questions

What is the IUPAC name of (5S)-3'-[2-(azepan-1-yl)-2-oxoethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (5S)-3'-[2-(azepan-1-yl)-2-oxoethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione (CID 41138995) is (5S)-3'-[2-(azepan-1-yl)-2-oxoethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (5S)-3'-[2-(azepan-1-yl)-2-oxoethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (5S)-3'-[2-(azepan-1-yl)-2-oxoethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione is O=C(CN1C(=O)N[C@]2(CCCCc3ccccc32)C1=O)N1CCCCCC1.
What is the InChIKey of (5S)-3'-[2-(azepan-1-yl)-2-oxoethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione?
The InChIKey is SNPOGGXCOMYPPK-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27N3O3/c25-18(23-13-7-1-2-8-14-23)15-24-19(26)21(22-20(24)27)12-6-5-10-16-9-3-4-11-17(16)21/h3-4,9,11H,1-2,5-8,10,12-15H2,(H,22,27)/t21-/m0/s1.
What are the key properties of (5S)-3'-[2-(azepan-1-yl)-2-oxoethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione?
(5S)-3'-[2-(azepan-1-yl)-2-oxoethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione has a molecular weight of 369.47 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3'-[2-(azepan-1-yl)-2-oxoethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 41138995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).