methyl (4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate

C28H21FN4O4 — CID 40984487

IUPACmethyl (4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
SMILESCOC(=O)C1=C(N)Oc2n[nH]c(-c3ccccc3)c2[C@]12C(=O)N(Cc1cccc(F)c1)c1ccccc12
InChIInChI=1S/C28H21FN4O4/c1-36-26(34)22-24(30)37-25-21(23(31-32-25)17-9-3-2-4-10-17)28(22)19-12-5-6-13-20(19)33(27(28)35)15-16-8-7-11-18(29)14-16/h2-14H,15,30H2,1H3,(H,31,32)/t28-/m0/s1
InChIKeyCQEGWAQOIIRLGF-NDEPHWFRSA-N
MW496.50 g/mol
LogP3.78
Rot. Bonds4

About methyl (4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate

methyl (4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate (PubChem CID 40984487) has the molecular formula C28H21FN4O4 and a molecular weight of 496.50 g/mol. Its IUPAC name is methyl (4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
PubChem CID40984487
Molecular FormulaC28H21FN4O4
Molecular Weight496.50 g/mol
Exact Mass496.15
IUPAC Namemethyl (4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
SMILESCOC(=O)C1=C(N)Oc2n[nH]c(-c3ccccc3)c2[C@]12C(=O)N(Cc1cccc(F)c1)c1ccccc12
InChIInChI=1S/C28H21FN4O4/c1-36-26(34)22-24(30)37-25-21(23(31-32-25)17-9-3-2-4-10-17)28(22)19-12-5-6-13-20(19)33(27(28)35)15-16-8-7-11-18(29)14-16/h2-14H,15,30H2,1H3,(H,31,32)/t28-/m0/s1
InChIKeyCQEGWAQOIIRLGF-NDEPHWFRSA-N
XLogP3.78
TPSA110.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate?
The IUPAC name of methyl (4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate (CID 40984487) is methyl (4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate.
What is the SMILES notation for methyl (4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate?
The canonical SMILES for methyl (4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate is COC(=O)C1=C(N)Oc2n[nH]c(-c3ccccc3)c2[C@]12C(=O)N(Cc1cccc(F)c1)c1ccccc12.
What is the InChIKey of methyl (4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate?
The InChIKey is CQEGWAQOIIRLGF-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H21FN4O4/c1-36-26(34)22-24(30)37-25-21(23(31-32-25)17-9-3-2-4-10-17)28(22)19-12-5-6-13-20(19)33(27(28)35)15-16-8-7-11-18(29)14-16/h2-14H,15,30H2,1H3,(H,31,32)/t28-/m0/s1.
What are the key properties of methyl (4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate?
methyl (4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate has a molecular weight of 496.50 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate is sourced from PubChem (CID 40984487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).