N-[[2'-amino-6-(3-chloro-5-fluorophenyl)-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-2-yl]methyl]-N-methylmethanimidamide

C22H23ClFN5O2 — CID 123742003

IUPACN-[[2'-amino-6-(3-chloro-5-fluorophenyl)-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-2-yl]methyl]-N-methylmethanimidamide
SMILES[H]/N=C/N(C)CC1(C)CC2(N=C(N)N(C)C2=O)c2cc(-c3cc(F)cc(Cl)c3)ccc2O1
InChIInChI=1S/C22H23ClFN5O2/c1-21(11-28(2)12-25)10-22(19(30)29(3)20(26)27-22)17-8-13(4-5-18(17)31-21)14-6-15(23)9-16(24)7-14/h4-9,12,25H,10-11H2,1-3H3,(H2,26,27)/b25-12+
InChIKeyILGJODCMGJAWRN-BRJLIKDPSA-N
MW443.91 g/mol
LogP3.21
Rot. Bonds4

About N-[[2'-amino-6-(3-chloro-5-fluorophenyl)-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-2-yl]methyl]-N-methylmethanimidamide

N-[[2'-amino-6-(3-chloro-5-fluorophenyl)-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-2-yl]methyl]-N-methylmethanimidamide (PubChem CID 123742003) has the molecular formula C22H23ClFN5O2 and a molecular weight of 443.91 g/mol. Its IUPAC name is N-[[2'-amino-6-(3-chloro-5-fluorophenyl)-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-2-yl]methyl]-N-methylmethanimidamide.

Molecular Properties

Compound NameN-[[2'-amino-6-(3-chloro-5-fluorophenyl)-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-2-yl]methyl]-N-methylmethanimidamide
PubChem CID123742003
Molecular FormulaC22H23ClFN5O2
Molecular Weight443.91 g/mol
Exact Mass443.15
IUPAC NameN-[[2'-amino-6-(3-chloro-5-fluorophenyl)-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-2-yl]methyl]-N-methylmethanimidamide
SMILES[H]/N=C/N(C)CC1(C)CC2(N=C(N)N(C)C2=O)c2cc(-c3cc(F)cc(Cl)c3)ccc2O1
InChIInChI=1S/C22H23ClFN5O2/c1-21(11-28(2)12-25)10-22(19(30)29(3)20(26)27-22)17-8-13(4-5-18(17)31-21)14-6-15(23)9-16(24)7-14/h4-9,12,25H,10-11H2,1-3H3,(H2,26,27)/b25-12+
InChIKeyILGJODCMGJAWRN-BRJLIKDPSA-N
XLogP3.21
TPSA95.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2'-amino-6-(3-chloro-5-fluorophenyl)-2-ethyl-2,3'-dimethylspiro[1,3-dihydronaphthalene-4,5'-imidazole]-4'-one
CID 123965637
2'-amino-6-(3-chloro-5-fluorophenyl)-2-[(4-fluorophenyl)methyl]-2,3'-dimethylspiro[3H-pyrano[2,3-c]pyridine-4,5'-imidazole]-4'-one
CID 75989680
2'-amino-6-(5-chloro-3-pyridinyl)-2-[(3-fluorophenyl)methyl]-2,3'-dimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 75989401
(2S,4S)-2'-amino-6-(5-chloro-3-pyridinyl)-2-[(5-fluoro-2-pyridinyl)methyl]-2,3'-dimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 123793261
2'-amino-6-(3-chloro-5-fluorophenyl)-2-(2-methoxybutyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
CID 123916222
(4R)-2'-amino-6-(5-chloro-3-pyridinyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 67236442
(2R)-2'-amino-6-(3-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-2,3'-dimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 53246312
2'-amino-6-(5-chloro-3-pyridinyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-2,3'-dimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 75989538
CID 58424418
CID 58424418
2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[chromeno[2,3-c]pyridine-5,5'-imidazole]-4'-one
CID 53492389
(4aS,9aR)-2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one
CID 56949032
(4aS,10S,10aR)-2'-amino-8-(3-chloro-5-fluorophenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazole]-4'-one
CID 56948073

Frequently Asked Questions

What is the IUPAC name of N-[[2'-amino-6-(3-chloro-5-fluorophenyl)-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-2-yl]methyl]-N-methylmethanimidamide?
The IUPAC name of N-[[2'-amino-6-(3-chloro-5-fluorophenyl)-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-2-yl]methyl]-N-methylmethanimidamide (CID 123742003) is N-[[2'-amino-6-(3-chloro-5-fluorophenyl)-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-2-yl]methyl]-N-methylmethanimidamide.
What is the SMILES notation for N-[[2'-amino-6-(3-chloro-5-fluorophenyl)-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-2-yl]methyl]-N-methylmethanimidamide?
The canonical SMILES for N-[[2'-amino-6-(3-chloro-5-fluorophenyl)-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-2-yl]methyl]-N-methylmethanimidamide is [H]/N=C/N(C)CC1(C)CC2(N=C(N)N(C)C2=O)c2cc(-c3cc(F)cc(Cl)c3)ccc2O1.
What is the InChIKey of N-[[2'-amino-6-(3-chloro-5-fluorophenyl)-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-2-yl]methyl]-N-methylmethanimidamide?
The InChIKey is ILGJODCMGJAWRN-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H23ClFN5O2/c1-21(11-28(2)12-25)10-22(19(30)29(3)20(26)27-22)17-8-13(4-5-18(17)31-21)14-6-15(23)9-16(24)7-14/h4-9,12,25H,10-11H2,1-3H3,(H2,26,27)/b25-12+.
What are the key properties of N-[[2'-amino-6-(3-chloro-5-fluorophenyl)-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-2-yl]methyl]-N-methylmethanimidamide?
N-[[2'-amino-6-(3-chloro-5-fluorophenyl)-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-2-yl]methyl]-N-methylmethanimidamide has a molecular weight of 443.91 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2'-amino-6-(3-chloro-5-fluorophenyl)-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-2-yl]methyl]-N-methylmethanimidamide is sourced from PubChem (CID 123742003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).