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

C25H29FN2O4 — CID 54661325

IUPACmethyl (1R,9S,10S,11S)-12-(cyclopentylmethyl)-5-(2-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(-c4ccccc4F)c3=O)[C@@H]1N2CC1CCCC1
InChIInChI=1S/C25H29FN2O4/c1-32-25(31)22-18(14-29)21-13-28-20(23(22)27(21)12-15-6-2-3-7-15)11-10-17(24(28)30)16-8-4-5-9-19(16)26/h4-5,8-11,15,18,21-23,29H,2-3,6-7,12-14H2,1H3/t18-,21-,22+,23+/m1/s1
InChIKeyPYNGVIMXOMYUPN-QQUTXWOLSA-N
MW440.52 g/mol
LogP2.98
Rot. Bonds5

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

methyl (1R,9S,10S,11S)-12-(cyclopentylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate (PubChem CID 54661325) has the molecular formula C25H29FN2O4 and a molecular weight of 440.52 g/mol. Its IUPAC name is methyl (1R,9S,10S,11S)-12-(cyclopentylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9S,10S,11S)-12-(cyclopentylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
PubChem CID54661325
Molecular FormulaC25H29FN2O4
Molecular Weight440.52 g/mol
Exact Mass440.21
IUPAC Namemethyl (1R,9S,10S,11S)-12-(cyclopentylmethyl)-5-(2-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(-c4ccccc4F)c3=O)[C@@H]1N2CC1CCCC1
InChIInChI=1S/C25H29FN2O4/c1-32-25(31)22-18(14-29)21-13-28-20(23(22)27(21)12-15-6-2-3-7-15)11-10-17(24(28)30)16-8-4-5-9-19(16)26/h4-5,8-11,15,18,21-23,29H,2-3,6-7,12-14H2,1H3/t18-,21-,22+,23+/m1/s1
InChIKeyPYNGVIMXOMYUPN-QQUTXWOLSA-N
XLogP2.98
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S,10S,11S)-12-(cyclopentylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?
The IUPAC name of methyl (1R,9S,10S,11S)-12-(cyclopentylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate (CID 54661325) is methyl (1R,9S,10S,11S)-12-(cyclopentylmethyl)-5-(2-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 (1R,9S,10S,11S)-12-(cyclopentylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?
The canonical SMILES for methyl (1R,9S,10S,11S)-12-(cyclopentylmethyl)-5-(2-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(-c4ccccc4F)c3=O)[C@@H]1N2CC1CCCC1.
What is the InChIKey of methyl (1R,9S,10S,11S)-12-(cyclopentylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?
The InChIKey is PYNGVIMXOMYUPN-QQUTXWOLSA-N. The full InChI is InChI=1S/C25H29FN2O4/c1-32-25(31)22-18(14-29)21-13-28-20(23(22)27(21)12-15-6-2-3-7-15)11-10-17(24(28)30)16-8-4-5-9-19(16)26/h4-5,8-11,15,18,21-23,29H,2-3,6-7,12-14H2,1H3/t18-,21-,22+,23+/m1/s1.
What are the key properties of methyl (1R,9S,10S,11S)-12-(cyclopentylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?
methyl (1R,9S,10S,11S)-12-(cyclopentylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9S,10S,11S)-12-(cyclopentylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate is sourced from PubChem (CID 54661325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).