N-[(2-chloro-6-fluorophenyl)methyl]-2-[(5S)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]-N-methylacetamide

C23H23ClFN3O3 — CID 39881025

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-2-[(5S)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]-N-methylacetamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)CN1C(=O)N[C@]2(CCCCc3ccccc32)C1=O
InChIInChI=1S/C23H23ClFN3O3/c1-27(13-16-18(24)10-6-11-19(16)25)20(29)14-28-21(30)23(26-22(28)31)12-5-4-8-15-7-2-3-9-17(15)23/h2-3,6-7,9-11H,4-5,8,12-14H2,1H3,(H,26,31)/t23-/m0/s1
InChIKeyULXKXXADTLDSPP-QHCPKHFHSA-N
MW443.91 g/mol
LogP3.61
Rot. Bonds4

About N-[(2-chloro-6-fluorophenyl)methyl]-2-[(5S)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]-N-methylacetamide

N-[(2-chloro-6-fluorophenyl)methyl]-2-[(5S)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]-N-methylacetamide (PubChem CID 39881025) has the molecular formula C23H23ClFN3O3 and a molecular weight of 443.91 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-2-[(5S)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-2-[(5S)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]-N-methylacetamide
PubChem CID39881025
Molecular FormulaC23H23ClFN3O3
Molecular Weight443.91 g/mol
Exact Mass443.14
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-2-[(5S)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]-N-methylacetamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)CN1C(=O)N[C@]2(CCCCc3ccccc32)C1=O
InChIInChI=1S/C23H23ClFN3O3/c1-27(13-16-18(24)10-6-11-19(16)25)20(29)14-28-21(30)23(26-22(28)31)12-5-4-8-15-7-2-3-9-17(15)23/h2-3,6-7,9-11H,4-5,8,12-14H2,1H3,(H,26,31)/t23-/m0/s1
InChIKeyULXKXXADTLDSPP-QHCPKHFHSA-N
XLogP3.61
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 53.61
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

N-benzyl-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]-N-methylacetamide
CID 2705995
(2-chloro-6-fluorophenyl)methyl 2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate
CID 8587513
2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 7240537
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide
CID 24547760
2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 2555447
N-(3-amino-2,2-dimethylpropyl)-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-N-methylacetamide
CID 119655063
(5R)-3'-(2-chloroprop-2-enyl)spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
CID 41258996
(5S)-3'-[2-(azepan-1-yl)-2-oxoethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
CID 41138995
N-[(5-bromo-2-methoxyphenyl)methyl]-2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide
CID 24544416
2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]acetamide
CID 24551688
N-(2,6-dichlorophenyl)-2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetamide
CID 2473930
2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide
CID 40987771

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-[(5S)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]-N-methylacetamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-[(5S)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]-N-methylacetamide (CID 39881025) is N-[(2-chloro-6-fluorophenyl)methyl]-2-[(5S)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]-N-methylacetamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-2-[(5S)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]-N-methylacetamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-2-[(5S)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]-N-methylacetamide is CN(Cc1c(F)cccc1Cl)C(=O)CN1C(=O)N[C@]2(CCCCc3ccccc32)C1=O.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-2-[(5S)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]-N-methylacetamide?
The InChIKey is ULXKXXADTLDSPP-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H23ClFN3O3/c1-27(13-16-18(24)10-6-11-19(16)25)20(29)14-28-21(30)23(26-22(28)31)12-5-4-8-15-7-2-3-9-17(15)23/h2-3,6-7,9-11H,4-5,8,12-14H2,1H3,(H,26,31)/t23-/m0/s1.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-2-[(5S)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]-N-methylacetamide?
N-[(2-chloro-6-fluorophenyl)methyl]-2-[(5S)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]-N-methylacetamide has a molecular weight of 443.91 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-2-[(5S)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]-N-methylacetamide is sourced from PubChem (CID 39881025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).