(7S)-7-benzyl-1'-[[4-(difluoromethoxy)phenyl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione

C29H34F2N6O3 — CID 131898686

IUPAC(7S)-7-benzyl-1'-[[4-(difluoromethoxy)phenyl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
SMILESO=C1NCCCn2cc(nn2)CC2(CCN(Cc3ccc(OC(F)F)cc3)CC2)C(=O)N[C@H]1Cc1ccccc1
InChIInChI=1S/C29H34F2N6O3/c30-28(31)40-24-9-7-22(8-10-24)19-36-15-11-29(12-16-36)18-23-20-37(35-34-23)14-4-13-32-26(38)25(33-27(29)39)17-21-5-2-1-3-6-21/h1-3,5-10,20,25,28H,4,11-19H2,(H,32,38)(H,33,39)/t25-/m0/s1
InChIKeyUUEZXWGQOKFQBJ-VWLOTQADSA-N
MW552.63 g/mol
LogP2.95
Rot. Bonds6

About (7S)-7-benzyl-1'-[[4-(difluoromethoxy)phenyl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione

(7S)-7-benzyl-1'-[[4-(difluoromethoxy)phenyl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione (PubChem CID 131898686) has the molecular formula C29H34F2N6O3 and a molecular weight of 552.63 g/mol. Its IUPAC name is (7S)-7-benzyl-1'-[[4-(difluoromethoxy)phenyl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione.

Molecular Properties

Compound Name(7S)-7-benzyl-1'-[[4-(difluoromethoxy)phenyl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
PubChem CID131898686
Molecular FormulaC29H34F2N6O3
Molecular Weight552.63 g/mol
Exact Mass552.27
IUPAC Name(7S)-7-benzyl-1'-[[4-(difluoromethoxy)phenyl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
SMILESO=C1NCCCn2cc(nn2)CC2(CCN(Cc3ccc(OC(F)F)cc3)CC2)C(=O)N[C@H]1Cc1ccccc1
InChIInChI=1S/C29H34F2N6O3/c30-28(31)40-24-9-7-22(8-10-24)19-36-15-11-29(12-16-36)18-23-20-37(35-34-23)14-4-13-32-26(38)25(33-27(29)39)17-21-5-2-1-3-6-21/h1-3,5-10,20,25,28H,4,11-19H2,(H,32,38)(H,33,39)/t25-/m0/s1
InChIKeyUUEZXWGQOKFQBJ-VWLOTQADSA-N
XLogP2.95
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7S)-7-benzyl-1'-[[4-(difluoromethoxy)phenyl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione with MolForge

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Related Compounds

3-oxo-2-(2-pyrazin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544441
(2S)-1-[(2S)-2-amino-3-[4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 72165083
1-[4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]pyridin-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622468
1-[4-[2-oxo-4-[(2-phenylacetyl)amino]pyridin-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622563
(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(4-cyclopropyltriazol-1-yl)ethyl]-2-phenylpropanamide
CID 168276612
(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(4-propan-2-yltriazol-1-yl)ethyl]-2-phenylpropanamide
CID 168277341
(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(4-methyltriazol-1-yl)ethyl]-2-phenylpropanamide
CID 168278367
(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(4-cyclohexyltriazol-1-yl)ethyl]-2-phenylpropanamide
CID 168279556
(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-phenylpropanamide
CID 168281316
(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(4-propyltriazol-1-yl)ethyl]-2-phenylpropanamide
CID 168281814
(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(4-hexyltriazol-1-yl)ethyl]-2-phenylpropanamide
CID 168288752
(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(4-ethyltriazol-1-yl)ethyl]-2-phenylpropanamide
CID 168289890

Frequently Asked Questions

What is the IUPAC name of (7S)-7-benzyl-1'-[[4-(difluoromethoxy)phenyl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione?
The IUPAC name of (7S)-7-benzyl-1'-[[4-(difluoromethoxy)phenyl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione (CID 131898686) is (7S)-7-benzyl-1'-[[4-(difluoromethoxy)phenyl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione.
What is the SMILES notation for (7S)-7-benzyl-1'-[[4-(difluoromethoxy)phenyl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione?
The canonical SMILES for (7S)-7-benzyl-1'-[[4-(difluoromethoxy)phenyl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione is O=C1NCCCn2cc(nn2)CC2(CCN(Cc3ccc(OC(F)F)cc3)CC2)C(=O)N[C@H]1Cc1ccccc1.
What is the InChIKey of (7S)-7-benzyl-1'-[[4-(difluoromethoxy)phenyl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione?
The InChIKey is UUEZXWGQOKFQBJ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H34F2N6O3/c30-28(31)40-24-9-7-22(8-10-24)19-36-15-11-29(12-16-36)18-23-20-37(35-34-23)14-4-13-32-26(38)25(33-27(29)39)17-21-5-2-1-3-6-21/h1-3,5-10,20,25,28H,4,11-19H2,(H,32,38)(H,33,39)/t25-/m0/s1.
What are the key properties of (7S)-7-benzyl-1'-[[4-(difluoromethoxy)phenyl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione?
(7S)-7-benzyl-1'-[[4-(difluoromethoxy)phenyl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione has a molecular weight of 552.63 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-benzyl-1'-[[4-(difluoromethoxy)phenyl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione is sourced from PubChem (CID 131898686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).