(6S,9S,12S)-9-benzyl-1'-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-6,12-dimethylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone

C39H44FN7O7 — CID 137344476

IUPAC(6S,9S,12S)-9-benzyl-1'-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-6,12-dimethylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone
SMILESC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)C2(CCN(C(=O)CCc3nc4ccc(F)cc4[nH]3)CC2)Oc2ccc(cc2)OCCNC1=O
InChIInChI=1S/C39H44FN7O7/c1-24-35(49)41-18-21-53-28-9-11-29(12-10-28)54-39(38(52)43-25(2)36(50)46-32(37(51)42-24)22-26-6-4-3-5-7-26)16-19-47(20-17-39)34(48)15-14-33-44-30-13-8-27(40)23-31(30)45-33/h3-13,23-25,32H,14-22H2,1-2H3,(H,41,49)(H,42,51)(H,43,52)(H,44,45)(H,46,50)/t24-,25-,32-/m0/s1
InChIKeyWLVOZWKJVPZGGF-CAHKVJEUSA-N
MW741.82 g/mol
LogP2.32
Rot. Bonds5

About (6S,9S,12S)-9-benzyl-1'-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-6,12-dimethylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone

(6S,9S,12S)-9-benzyl-1'-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-6,12-dimethylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone (PubChem CID 137344476) has the molecular formula C39H44FN7O7 and a molecular weight of 741.82 g/mol. Its IUPAC name is (6S,9S,12S)-9-benzyl-1'-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-6,12-dimethylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone.

Molecular Properties

Compound Name(6S,9S,12S)-9-benzyl-1'-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-6,12-dimethylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone
PubChem CID137344476
Molecular FormulaC39H44FN7O7
Molecular Weight741.82 g/mol
Exact Mass741.33
IUPAC Name(6S,9S,12S)-9-benzyl-1'-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-6,12-dimethylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone
SMILESC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)C2(CCN(C(=O)CCc3nc4ccc(F)cc4[nH]3)CC2)Oc2ccc(cc2)OCCNC1=O
InChIInChI=1S/C39H44FN7O7/c1-24-35(49)41-18-21-53-28-9-11-29(12-10-28)54-39(38(52)43-25(2)36(50)46-32(37(51)42-24)22-26-6-4-3-5-7-26)16-19-47(20-17-39)34(48)15-14-33-44-30-13-8-27(40)23-31(30)45-33/h3-13,23-25,32H,14-22H2,1-2H3,(H,41,49)(H,42,51)(H,43,52)(H,44,45)(H,46,50)/t24-,25-,32-/m0/s1
InChIKeyWLVOZWKJVPZGGF-CAHKVJEUSA-N
XLogP2.32
TPSA183.85 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.82
LogP ≤ 52.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze (6S,9S,12S)-9-benzyl-1'-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-6,12-dimethylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone with MolForge

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Related Compounds

(6R,9S,12S)-6-benzyl-9-(hydroxymethyl)-12-methyl-1'-(5-pyridin-3-ylpentanoyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone
CID 137344033
(6S,9S,12S)-9-benzyl-6,12-dimethylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone;hydrochloride
CID 154920234
(9S,12S)-12-benzyl-6-[(1R)-1-hydroxyethyl]-9-methyl-1'-(pyridine-2-carbonyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone
CID 137336874
(6R,9R,12S)-12-benzyl-6-methyl-9-propan-2-yl-1'-(pyridine-3-carbonyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone
CID 137337630
(6S,9S,12S)-9-benzyl-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-6,12-dimethylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone
CID 137341141
(9S,12S)-12-benzyl-1'-(3,4-dihydro-2H-chromene-6-carbonyl)-6-[(1R)-1-hydroxyethyl]-9-methylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone
CID 137335258
(9S)-9-methyl-3-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 136727271
7-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one
CID 175643383
(2S)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42406527
3-(6-fluoro-1H-benzimidazol-2-yl)-1-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 42483506
(5aS,8aS)-7-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154566869
(2R,3aS,8aS)-2-benzyl-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
CID 155984546

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S)-9-benzyl-1'-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-6,12-dimethylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone?
The IUPAC name of (6S,9S,12S)-9-benzyl-1'-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-6,12-dimethylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone (CID 137344476) is (6S,9S,12S)-9-benzyl-1'-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-6,12-dimethylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone.
What is the SMILES notation for (6S,9S,12S)-9-benzyl-1'-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-6,12-dimethylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone?
The canonical SMILES for (6S,9S,12S)-9-benzyl-1'-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-6,12-dimethylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone is C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)C2(CCN(C(=O)CCc3nc4ccc(F)cc4[nH]3)CC2)Oc2ccc(cc2)OCCNC1=O.
What is the InChIKey of (6S,9S,12S)-9-benzyl-1'-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-6,12-dimethylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone?
The InChIKey is WLVOZWKJVPZGGF-CAHKVJEUSA-N. The full InChI is InChI=1S/C39H44FN7O7/c1-24-35(49)41-18-21-53-28-9-11-29(12-10-28)54-39(38(52)43-25(2)36(50)46-32(37(51)42-24)22-26-6-4-3-5-7-26)16-19-47(20-17-39)34(48)15-14-33-44-30-13-8-27(40)23-31(30)45-33/h3-13,23-25,32H,14-22H2,1-2H3,(H,41,49)(H,42,51)(H,43,52)(H,44,45)(H,46,50)/t24-,25-,32-/m0/s1.
What are the key properties of (6S,9S,12S)-9-benzyl-1'-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-6,12-dimethylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone?
(6S,9S,12S)-9-benzyl-1'-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-6,12-dimethylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone has a molecular weight of 741.82 g/mol, XLogP of 2.32, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,12S)-9-benzyl-1'-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-6,12-dimethylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone is sourced from PubChem (CID 137344476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).