(1S,9R,10R,11R)-12-benzyl-5-(3-fluorophenyl)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C27H28FN3O3 — CID 54661090

IUPAC(1S,9R,10R,11R)-12-benzyl-5-(3-fluorophenyl)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]1N2Cc1ccccc1
InChIInChI=1S/C27H28FN3O3/c1-29(2)27(34)24-21(16-32)23-15-31-22(25(24)30(23)14-17-7-4-3-5-8-17)12-11-20(26(31)33)18-9-6-10-19(28)13-18/h3-13,21,23-25,32H,14-16H2,1-2H3/t21-,23-,24+,25+/m0/s1
InChIKeyDPECORRGLVHITO-VLYJIQRVSA-N
MW461.54 g/mol
LogP2.91
Rot. Bonds5

About (1S,9R,10R,11R)-12-benzyl-5-(3-fluorophenyl)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

(1S,9R,10R,11R)-12-benzyl-5-(3-fluorophenyl)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54661090) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 g/mol. Its IUPAC name is (1S,9R,10R,11R)-12-benzyl-5-(3-fluorophenyl)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1S,9R,10R,11R)-12-benzyl-5-(3-fluorophenyl)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54661090
Molecular FormulaC27H28FN3O3
Molecular Weight461.54 g/mol
Exact Mass461.21
IUPAC Name(1S,9R,10R,11R)-12-benzyl-5-(3-fluorophenyl)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]1N2Cc1ccccc1
InChIInChI=1S/C27H28FN3O3/c1-29(2)27(34)24-21(16-32)23-15-31-22(25(24)30(23)14-17-7-4-3-5-8-17)12-11-20(26(31)33)18-9-6-10-19(28)13-18/h3-13,21,23-25,32H,14-16H2,1-2H3/t21-,23-,24+,25+/m0/s1
InChIKeyDPECORRGLVHITO-VLYJIQRVSA-N
XLogP2.91
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,9R,10R,11R)-12-benzyl-5-(3-fluorophenyl)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11R)-12-benzyl-5-(3-fluorophenyl)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1S,9R,10R,11R)-12-benzyl-5-(3-fluorophenyl)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54661090) is (1S,9R,10R,11R)-12-benzyl-5-(3-fluorophenyl)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1S,9R,10R,11R)-12-benzyl-5-(3-fluorophenyl)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1S,9R,10R,11R)-12-benzyl-5-(3-fluorophenyl)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]1N2Cc1ccccc1.
What is the InChIKey of (1S,9R,10R,11R)-12-benzyl-5-(3-fluorophenyl)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is DPECORRGLVHITO-VLYJIQRVSA-N. The full InChI is InChI=1S/C27H28FN3O3/c1-29(2)27(34)24-21(16-32)23-15-31-22(25(24)30(23)14-17-7-4-3-5-8-17)12-11-20(26(31)33)18-9-6-10-19(28)13-18/h3-13,21,23-25,32H,14-16H2,1-2H3/t21-,23-,24+,25+/m0/s1.
What are the key properties of (1S,9R,10R,11R)-12-benzyl-5-(3-fluorophenyl)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1S,9R,10R,11R)-12-benzyl-5-(3-fluorophenyl)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11R)-12-benzyl-5-(3-fluorophenyl)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54661090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).