methyl (3S,3aR)-1-[2-amino-1-(methylamino)-2-oxoethyl]-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate

C21H23FN4O4 — CID 68593141

IUPACmethyl (3S,3aR)-1-[2-amino-1-(methylamino)-2-oxoethyl]-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate
SMILESCNC(C(N)=O)N1C2c3cc(F)ccc3OC[C@H]2[C@@H](c2ccccc2)N1C(=O)OC
InChIInChI=1S/C21H23FN4O4/c1-24-20(19(23)27)25-18-14-10-13(22)8-9-16(14)30-11-15(18)17(26(25)21(28)29-2)12-6-4-3-5-7-12/h3-10,15,17-18,20,24H,11H2,1-2H3,(H2,23,27)/t15-,17+,18?,20?/m0/s1
InChIKeyORDPDYUJGGYGKK-JQZVFVSYSA-N
MW414.44 g/mol
LogP1.95
Rot. Bonds4

About methyl (3S,3aR)-1-[2-amino-1-(methylamino)-2-oxoethyl]-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate

methyl (3S,3aR)-1-[2-amino-1-(methylamino)-2-oxoethyl]-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate (PubChem CID 68593141) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is methyl (3S,3aR)-1-[2-amino-1-(methylamino)-2-oxoethyl]-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aR)-1-[2-amino-1-(methylamino)-2-oxoethyl]-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate
PubChem CID68593141
Molecular FormulaC21H23FN4O4
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC Namemethyl (3S,3aR)-1-[2-amino-1-(methylamino)-2-oxoethyl]-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate
SMILESCNC(C(N)=O)N1C2c3cc(F)ccc3OC[C@H]2[C@@H](c2ccccc2)N1C(=O)OC
InChIInChI=1S/C21H23FN4O4/c1-24-20(19(23)27)25-18-14-10-13(22)8-9-16(14)30-11-15(18)17(26(25)21(28)29-2)12-6-4-3-5-7-12/h3-10,15,17-18,20,24H,11H2,1-2H3,(H2,23,27)/t15-,17+,18?,20?/m0/s1
InChIKeyORDPDYUJGGYGKK-JQZVFVSYSA-N
XLogP1.95
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (3S,3aR)-1-[2-amino-1-(methylamino)-2-oxoethyl]-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate with MolForge

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Related Compounds

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propan-2-yl (3S,3aR)-1-carbamoyl-8-fluoro-3-(3-hydroxyphenyl)-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate
CID 68593713
(3S,3aS)-N-cyclopropyl-8-fluoro-N-(1-methylpiperidin-4-yl)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c]pyrazole-2-carboxamide
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CID 146120693
(2R,11S,12R,19S)-5-fluoro-12,19-diphenyl-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3(8),4,6,13,15,17(20)-hexaene
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1-(5-fluoro-2,3-dihydro-1-benzofuran-3-yl)-N-methylpropan-2-amine
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methyl 6-fluoro-3,4-dihydro-2H-chromene-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aR)-1-[2-amino-1-(methylamino)-2-oxoethyl]-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate?
The IUPAC name of methyl (3S,3aR)-1-[2-amino-1-(methylamino)-2-oxoethyl]-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate (CID 68593141) is methyl (3S,3aR)-1-[2-amino-1-(methylamino)-2-oxoethyl]-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate.
What is the SMILES notation for methyl (3S,3aR)-1-[2-amino-1-(methylamino)-2-oxoethyl]-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate?
The canonical SMILES for methyl (3S,3aR)-1-[2-amino-1-(methylamino)-2-oxoethyl]-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate is CNC(C(N)=O)N1C2c3cc(F)ccc3OC[C@H]2[C@@H](c2ccccc2)N1C(=O)OC.
What is the InChIKey of methyl (3S,3aR)-1-[2-amino-1-(methylamino)-2-oxoethyl]-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate?
The InChIKey is ORDPDYUJGGYGKK-JQZVFVSYSA-N. The full InChI is InChI=1S/C21H23FN4O4/c1-24-20(19(23)27)25-18-14-10-13(22)8-9-16(14)30-11-15(18)17(26(25)21(28)29-2)12-6-4-3-5-7-12/h3-10,15,17-18,20,24H,11H2,1-2H3,(H2,23,27)/t15-,17+,18?,20?/m0/s1.
What are the key properties of methyl (3S,3aR)-1-[2-amino-1-(methylamino)-2-oxoethyl]-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate?
methyl (3S,3aR)-1-[2-amino-1-(methylamino)-2-oxoethyl]-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate has a molecular weight of 414.44 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aR)-1-[2-amino-1-(methylamino)-2-oxoethyl]-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate is sourced from PubChem (CID 68593141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).