(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

C30H32FN7O5 — CID 154813759

IUPAC(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
SMILESO=C1NCC2(CCOCC2)C(=O)N[C@@H]2C[C@@H](C(=O)N[C@@H]1Cc1cn(-c3ccccc3)nn1)N(C(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C30H32FN7O5/c31-20-8-6-19(7-9-20)28(41)37-16-21-15-25(37)27(40)34-24(14-22-17-38(36-35-22)23-4-2-1-3-5-23)26(39)32-18-30(29(42)33-21)10-12-43-13-11-30/h1-9,17,21,24-25H,10-16,18H2,(H,32,39)(H,33,42)(H,34,40)/t21-,24-,25+/m1/s1
InChIKeyXLHZNZJMSQWUHB-SDUSCBPUSA-N
MW589.63 g/mol
LogP0.76
Rot. Bonds4

About (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

(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 (PubChem CID 154813759) has the molecular formula C30H32FN7O5 and a molecular weight of 589.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154813759
Molecular FormulaC30H32FN7O5
Molecular Weight589.63 g/mol
Exact Mass589.24
IUPAC Name(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
SMILESO=C1NCC2(CCOCC2)C(=O)N[C@@H]2C[C@@H](C(=O)N[C@@H]1Cc1cn(-c3ccccc3)nn1)N(C(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C30H32FN7O5/c31-20-8-6-19(7-9-20)28(41)37-16-21-15-25(37)27(40)34-24(14-22-17-38(36-35-22)23-4-2-1-3-5-23)26(39)32-18-30(29(42)33-21)10-12-43-13-11-30/h1-9,17,21,24-25H,10-16,18H2,(H,32,39)(H,33,42)(H,34,40)/t21-,24-,25+/m1/s1
InChIKeyXLHZNZJMSQWUHB-SDUSCBPUSA-N
XLogP0.76
TPSA147.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.63
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

2-[1-(4-fluorophenyl)triazol-4-yl]acetic acid
CID 83642133
(1R,5R,12S)-5-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-13,14-dihydroxy-9-[2-(oxan-4-ylamino)ethyl]-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione
CID 154813668
N-benzyl-2-[(1R,13R,18S)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide
CID 146117331
(4-fluorophenyl)-(3-phenylmorpholin-4-yl)methanone
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3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013
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CID 110073869
1-(oxan-4-yl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea
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[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-(1-phenyltriazol-4-yl)methanone
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(1-phenyltriazol-4-yl)methylazanium chloride
CID 82018236
2-[(1R,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 133065888
2-[(1R,13R,18S)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]-N-methyl-N-propylacetamide
CID 146117340

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1NCC2(CCOCC2)C(=O)N[C@@H]2C[C@@H](C(=O)N[C@@H]1Cc1cn(-c3ccccc3)nn1)N(C(=O)c1ccc(F)cc1)C2.
What is the InChIKey of (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?
The InChIKey is XLHZNZJMSQWUHB-SDUSCBPUSA-N. The full InChI is InChI=1S/C30H32FN7O5/c31-20-8-6-19(7-9-20)28(41)37-16-21-15-25(37)27(40)34-24(14-22-17-38(36-35-22)23-4-2-1-3-5-23)26(39)32-18-30(29(42)33-21)10-12-43-13-11-30/h1-9,17,21,24-25H,10-16,18H2,(H,32,39)(H,33,42)(H,34,40)/t21-,24-,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 589.63 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154813759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).