(12R,15S)-12-[(1-benzyltriazol-4-yl)methyl]-17-(4-fluorobenzoyl)-4,7-dioxa-1,10,13,17-tetrazabicyclo[13.4.0]nonadecane-2,11,14-trione

C30H34FN7O6 — CID 154813206

IUPAC(12R,15S)-12-[(1-benzyltriazol-4-yl)methyl]-17-(4-fluorobenzoyl)-4,7-dioxa-1,10,13,17-tetrazabicyclo[13.4.0]nonadecane-2,11,14-trione
SMILESO=C1NCCOCCOCC(=O)N2CCN(C(=O)c3ccc(F)cc3)C[C@H]2C(=O)N[C@@H]1Cc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C30H34FN7O6/c31-23-8-6-22(7-9-23)30(42)36-11-12-38-26(19-36)29(41)33-25(28(40)32-10-13-43-14-15-44-20-27(38)39)16-24-18-37(35-34-24)17-21-4-2-1-3-5-21/h1-9,18,25-26H,10-17,19-20H2,(H,32,40)(H,33,41)/t25-,26+/m1/s1
InChIKeyJEPLFUDOIAPSKY-FTJBHMTQSA-N
MW607.64 g/mol
LogP0.01
Rot. Bonds5

About (12R,15S)-12-[(1-benzyltriazol-4-yl)methyl]-17-(4-fluorobenzoyl)-4,7-dioxa-1,10,13,17-tetrazabicyclo[13.4.0]nonadecane-2,11,14-trione

(12R,15S)-12-[(1-benzyltriazol-4-yl)methyl]-17-(4-fluorobenzoyl)-4,7-dioxa-1,10,13,17-tetrazabicyclo[13.4.0]nonadecane-2,11,14-trione (PubChem CID 154813206) has the molecular formula C30H34FN7O6 and a molecular weight of 607.64 g/mol. Its IUPAC name is (12R,15S)-12-[(1-benzyltriazol-4-yl)methyl]-17-(4-fluorobenzoyl)-4,7-dioxa-1,10,13,17-tetrazabicyclo[13.4.0]nonadecane-2,11,14-trione.

Molecular Properties

Compound Name(12R,15S)-12-[(1-benzyltriazol-4-yl)methyl]-17-(4-fluorobenzoyl)-4,7-dioxa-1,10,13,17-tetrazabicyclo[13.4.0]nonadecane-2,11,14-trione
PubChem CID154813206
Molecular FormulaC30H34FN7O6
Molecular Weight607.64 g/mol
Exact Mass607.26
IUPAC Name(12R,15S)-12-[(1-benzyltriazol-4-yl)methyl]-17-(4-fluorobenzoyl)-4,7-dioxa-1,10,13,17-tetrazabicyclo[13.4.0]nonadecane-2,11,14-trione
SMILESO=C1NCCOCCOCC(=O)N2CCN(C(=O)c3ccc(F)cc3)C[C@H]2C(=O)N[C@@H]1Cc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C30H34FN7O6/c31-23-8-6-22(7-9-23)30(42)36-11-12-38-26(19-36)29(41)33-25(28(40)32-10-13-43-14-15-44-20-27(38)39)16-24-18-37(35-34-24)17-21-4-2-1-3-5-21/h1-9,18,25-26H,10-17,19-20H2,(H,32,40)(H,33,41)/t25-,26+/m1/s1
InChIKeyJEPLFUDOIAPSKY-FTJBHMTQSA-N
XLogP0.01
TPSA147.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.64
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (12R,15S)-12-[(1-benzyltriazol-4-yl)methyl]-17-(4-fluorobenzoyl)-4,7-dioxa-1,10,13,17-tetrazabicyclo[13.4.0]nonadecane-2,11,14-trione with MolForge

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Related Compounds

N-[2-[(11R)-11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-7-yl]ethyl]benzamide
CID 146116297
3-benzyl-18-[(1-benzyltriazol-4-yl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione
CID 146116708
3-benzyl-18-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione
CID 146116709
N-[4-[11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl]butyl]-2-phenoxyacetamide
CID 146116289
18-[(1-benzyltriazol-4-yl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione
CID 146116717
(1R,8R,11S)-12-benzoyl-8-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]spiro[2,6,9,12-tetrazabicyclo[9.2.1]tetradecane-4,4'-oxane]-3,7,10-trione
CID 154813763
(7R,9aR)-7-benzyl-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56859753
(7R,9aR)-7-benzyl-2-(3-fluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 11887341
(1R,8R,11S)-12-(4-fluorobenzoyl)-8-[(1-phenyltriazol-4-yl)methyl]spiro[2,6,9,12-tetrazabicyclo[9.2.1]tetradecane-4,4'-oxane]-3,7,10-trione
CID 154813759
(5R)-9-[2-(oxan-4-ylamino)ethyl]-5-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3,6,9-triazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-4,7,10-trione
CID 154813670
(7S,9aR)-2-(4-methylbenzoyl)-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857036
7-benzoyl-2-[(4-fluorophenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 162841153

Frequently Asked Questions

What is the IUPAC name of (12R,15S)-12-[(1-benzyltriazol-4-yl)methyl]-17-(4-fluorobenzoyl)-4,7-dioxa-1,10,13,17-tetrazabicyclo[13.4.0]nonadecane-2,11,14-trione?
The IUPAC name of (12R,15S)-12-[(1-benzyltriazol-4-yl)methyl]-17-(4-fluorobenzoyl)-4,7-dioxa-1,10,13,17-tetrazabicyclo[13.4.0]nonadecane-2,11,14-trione (CID 154813206) is (12R,15S)-12-[(1-benzyltriazol-4-yl)methyl]-17-(4-fluorobenzoyl)-4,7-dioxa-1,10,13,17-tetrazabicyclo[13.4.0]nonadecane-2,11,14-trione.
What is the SMILES notation for (12R,15S)-12-[(1-benzyltriazol-4-yl)methyl]-17-(4-fluorobenzoyl)-4,7-dioxa-1,10,13,17-tetrazabicyclo[13.4.0]nonadecane-2,11,14-trione?
The canonical SMILES for (12R,15S)-12-[(1-benzyltriazol-4-yl)methyl]-17-(4-fluorobenzoyl)-4,7-dioxa-1,10,13,17-tetrazabicyclo[13.4.0]nonadecane-2,11,14-trione is O=C1NCCOCCOCC(=O)N2CCN(C(=O)c3ccc(F)cc3)C[C@H]2C(=O)N[C@@H]1Cc1cn(Cc2ccccc2)nn1.
What is the InChIKey of (12R,15S)-12-[(1-benzyltriazol-4-yl)methyl]-17-(4-fluorobenzoyl)-4,7-dioxa-1,10,13,17-tetrazabicyclo[13.4.0]nonadecane-2,11,14-trione?
The InChIKey is JEPLFUDOIAPSKY-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H34FN7O6/c31-23-8-6-22(7-9-23)30(42)36-11-12-38-26(19-36)29(41)33-25(28(40)32-10-13-43-14-15-44-20-27(38)39)16-24-18-37(35-34-24)17-21-4-2-1-3-5-21/h1-9,18,25-26H,10-17,19-20H2,(H,32,40)(H,33,41)/t25-,26+/m1/s1.
What are the key properties of (12R,15S)-12-[(1-benzyltriazol-4-yl)methyl]-17-(4-fluorobenzoyl)-4,7-dioxa-1,10,13,17-tetrazabicyclo[13.4.0]nonadecane-2,11,14-trione?
(12R,15S)-12-[(1-benzyltriazol-4-yl)methyl]-17-(4-fluorobenzoyl)-4,7-dioxa-1,10,13,17-tetrazabicyclo[13.4.0]nonadecane-2,11,14-trione has a molecular weight of 607.64 g/mol, XLogP of 0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,15S)-12-[(1-benzyltriazol-4-yl)methyl]-17-(4-fluorobenzoyl)-4,7-dioxa-1,10,13,17-tetrazabicyclo[13.4.0]nonadecane-2,11,14-trione is sourced from PubChem (CID 154813206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).