(4R)-2-amino-1-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile

C28H18ClFN4O3 — CID 42559617

IUPAC(4R)-2-amino-1-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
SMILESN#CC1=C(N)N(c2cccc(Cl)c2)C2=C(C(=O)OC2)[C@]12C(=O)N(Cc1cccc(F)c1)c1ccccc12
InChIInChI=1S/C28H18ClFN4O3/c29-17-6-4-8-19(12-17)34-23-15-37-26(35)24(23)28(21(13-31)25(34)32)20-9-1-2-10-22(20)33(27(28)36)14-16-5-3-7-18(30)11-16/h1-12H,14-15,32H2/t28-/m1/s1
InChIKeyVGDHEBAJSJZZTB-MUUNZHRXSA-N
MW512.93 g/mol
LogP4.29
Rot. Bonds3

About (4R)-2-amino-1-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile

(4R)-2-amino-1-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile (PubChem CID 42559617) has the molecular formula C28H18ClFN4O3 and a molecular weight of 512.93 g/mol. Its IUPAC name is (4R)-2-amino-1-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-1-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
PubChem CID42559617
Molecular FormulaC28H18ClFN4O3
Molecular Weight512.93 g/mol
Exact Mass512.11
IUPAC Name(4R)-2-amino-1-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
SMILESN#CC1=C(N)N(c2cccc(Cl)c2)C2=C(C(=O)OC2)[C@]12C(=O)N(Cc1cccc(F)c1)c1ccccc12
InChIInChI=1S/C28H18ClFN4O3/c29-17-6-4-8-19(12-17)34-23-15-37-26(35)24(23)28(21(13-31)25(34)32)20-9-1-2-10-22(20)33(27(28)36)14-16-5-3-7-18(30)11-16/h1-12H,14-15,32H2/t28-/m1/s1
InChIKeyVGDHEBAJSJZZTB-MUUNZHRXSA-N
XLogP4.29
TPSA99.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.93
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-2-amino-1'-[(4-fluorophenyl)methyl]-2',5-dioxo-1-phenylspiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
CID 42559363
2-amino-1'-[(2-chlorophenyl)methyl]-2',5-dioxo-1-phenylspiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
CID 5299176
(4S)-2-amino-1-(4-ethylphenyl)-1'-[(2-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
CID 42584136
(4S)-2-amino-2',5-dioxo-1'-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]spiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
CID 42554170
2-amino-2',5-dioxo-1'-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]spiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
CID 5299363
2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxo-1-phenylspiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile
CID 132580145
2-amino-1-(3-fluorophenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile
CID 6496468
(3S)-2'-amino-2,5'-dioxo-1'-phenylspiro[1H-indole-3,4'-7H-furo[3,4-b]pyridine]-3'-carbonitrile
CID 7305443
(4R)-2-amino-1-(4-methoxyphenyl)-1'-methyl-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
CID 29135063
(4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 1392360
2'-amino-1-[(3-fluorophenyl)methyl]-7'-methyl-2,5'-dioxo-6'-prop-2-enylspiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
CID 18886564
(4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
CID 27308428

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-1-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile?
The IUPAC name of (4R)-2-amino-1-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile (CID 42559617) is (4R)-2-amino-1-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-1-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-1-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile is N#CC1=C(N)N(c2cccc(Cl)c2)C2=C(C(=O)OC2)[C@]12C(=O)N(Cc1cccc(F)c1)c1ccccc12.
What is the InChIKey of (4R)-2-amino-1-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile?
The InChIKey is VGDHEBAJSJZZTB-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H18ClFN4O3/c29-17-6-4-8-19(12-17)34-23-15-37-26(35)24(23)28(21(13-31)25(34)32)20-9-1-2-10-22(20)33(27(28)36)14-16-5-3-7-18(30)11-16/h1-12H,14-15,32H2/t28-/m1/s1.
What are the key properties of (4R)-2-amino-1-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile?
(4R)-2-amino-1-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile has a molecular weight of 512.93 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-1-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile is sourced from PubChem (CID 42559617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).