methyl (1S,9R,10R,11R)-12-acetyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate

C21H21FN2O5 — CID 54663009

IUPACmethyl (1S,9R,10R,11R)-12-acetyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]1N2C(C)=O
InChIInChI=1S/C21H21FN2O5/c1-11(26)24-17-9-23-16(19(24)18(15(17)10-25)21(28)29-2)8-7-14(20(23)27)12-3-5-13(22)6-4-12/h3-8,15,17-19,25H,9-10H2,1-2H3/t15-,17-,18+,19+/m0/s1
InChIKeySBNCLXQUCRMFFX-GDAAHCPNSA-N
MW400.41 g/mol
LogP1.34
Rot. Bonds3

About methyl (1S,9R,10R,11R)-12-acetyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate

methyl (1S,9R,10R,11R)-12-acetyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate (PubChem CID 54663009) has the molecular formula C21H21FN2O5 and a molecular weight of 400.41 g/mol. Its IUPAC name is methyl (1S,9R,10R,11R)-12-acetyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1S,9R,10R,11R)-12-acetyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
PubChem CID54663009
Molecular FormulaC21H21FN2O5
Molecular Weight400.41 g/mol
Exact Mass400.14
IUPAC Namemethyl (1S,9R,10R,11R)-12-acetyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]1N2C(C)=O
InChIInChI=1S/C21H21FN2O5/c1-11(26)24-17-9-23-16(19(24)18(15(17)10-25)21(28)29-2)8-7-14(20(23)27)12-3-5-13(22)6-4-12/h3-8,15,17-19,25H,9-10H2,1-2H3/t15-,17-,18+,19+/m0/s1
InChIKeySBNCLXQUCRMFFX-GDAAHCPNSA-N
XLogP1.34
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1S,9R,10R,11R)-12-acetyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate with MolForge

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Related Compounds

(1S,9R,10R,11R)-12-acetyl-N-(cyclopropylmethyl)-5-(3-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663085
(1S,9R,10R,11R)-12-acetyl-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-phenyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662455
methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-5-phenyl-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54664123
methyl (1S,9R,10R,11R)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-phenyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54664342
(1R,9S,10S,11S)-5-(4-fluorophenyl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-6-oxo-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661446
(1R,9S,10S,11S)-12-acetyl-N-(2,3-dihydro-1H-inden-2-yl)-10-(hydroxymethyl)-6-oxo-5-phenyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663028
(1R,9S,10S,11S)-N-cyclohexyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664708
(1R,9S,10S,11S)-12-acetyl-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661520
methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate;methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54661539
methyl (1R,9S,10S,11S)-5-bromo-10-(hydroxymethyl)-6-oxo-12-(propan-2-ylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 71729905
(1S,9R,10R,11R)-12-acetyl-10-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663876
(1R,9S,10S,11S)-5-(3-fluorophenyl)-10-(hydroxymethyl)-6-oxo-12-propanoyl-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662445

Frequently Asked Questions

What is the IUPAC name of methyl (1S,9R,10R,11R)-12-acetyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?
The IUPAC name of methyl (1S,9R,10R,11R)-12-acetyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate (CID 54663009) is methyl (1S,9R,10R,11R)-12-acetyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate.
What is the SMILES notation for methyl (1S,9R,10R,11R)-12-acetyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?
The canonical SMILES for methyl (1S,9R,10R,11R)-12-acetyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate is COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]1N2C(C)=O.
What is the InChIKey of methyl (1S,9R,10R,11R)-12-acetyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?
The InChIKey is SBNCLXQUCRMFFX-GDAAHCPNSA-N. The full InChI is InChI=1S/C21H21FN2O5/c1-11(26)24-17-9-23-16(19(24)18(15(17)10-25)21(28)29-2)8-7-14(20(23)27)12-3-5-13(22)6-4-12/h3-8,15,17-19,25H,9-10H2,1-2H3/t15-,17-,18+,19+/m0/s1.
What are the key properties of methyl (1S,9R,10R,11R)-12-acetyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?
methyl (1S,9R,10R,11R)-12-acetyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate has a molecular weight of 400.41 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9R,10R,11R)-12-acetyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate is sourced from PubChem (CID 54663009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).