(1R,10S,11S,13S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

C35H43F2N3O6Si — CID 163235246

IUPAC(1R,10S,11S,13S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
SMILESC[C@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]2CN1C(=O)c1c(OCc3ccccc3)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn12
InChIInChI=1S/C35H43F2N3O6Si/c1-21-24(20-46-47(5,6)35(2,3)4)14-29(41)28-18-39(21)34(44)30-32(45-19-22-10-8-7-9-11-22)31(42)26(17-40(28)30)33(43)38-16-23-12-13-25(36)15-27(23)37/h7-13,15,17,21,24,28-29,41H,14,16,18-20H2,1-6H3,(H,38,43)/t21-,24+,28+,29-/m0/s1
InChIKeyYXGOKILQFIXUKB-VHBYEJSKSA-N
MW667.83 g/mol
LogP5.42
Rot. Bonds9

About (1R,10S,11S,13S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

(1R,10S,11S,13S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (PubChem CID 163235246) has the molecular formula C35H43F2N3O6Si and a molecular weight of 667.83 g/mol. Its IUPAC name is (1R,10S,11S,13S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.

Molecular Properties

Compound Name(1R,10S,11S,13S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
PubChem CID163235246
Molecular FormulaC35H43F2N3O6Si
Molecular Weight667.83 g/mol
Exact Mass667.29
IUPAC Name(1R,10S,11S,13S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
SMILESC[C@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]2CN1C(=O)c1c(OCc3ccccc3)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn12
InChIInChI=1S/C35H43F2N3O6Si/c1-21-24(20-46-47(5,6)35(2,3)4)14-29(41)28-18-39(21)34(44)30-32(45-19-22-10-8-7-9-11-22)31(42)26(17-40(28)30)33(43)38-16-23-12-13-25(36)15-27(23)37/h7-13,15,17,21,24,28-29,41H,14,16,18-20H2,1-6H3,(H,38,43)/t21-,24+,28+,29-/m0/s1
InChIKeyYXGOKILQFIXUKB-VHBYEJSKSA-N
XLogP5.42
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.83
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,10S,11S,13S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide with MolForge

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Related Compounds

(1R,10S,13S)-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 169314911
(1R,10S,13S)-N-[(2,4-difluorophenyl)methyl]-10-methyl-5,8-dioxo-6-phenylmethoxy-13-(trideuteriomethoxy)-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 163235271
(1R,10S,11R,13S)-11-hydroxy-13-methoxy-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 163235125
(1R,10S,11R,13R)-11-hydroxy-13-methoxy-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 163235118
(4S)-N-[(2,4-difluorophenyl)methyl]-4-ethyl-2-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 155155441
(10S,11S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 170308740
(1R,10S,11S,13R)-11-fluoro-13-methoxy-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 163235274
(1S,10R)-N-[(2,4-difluorophenyl)methyl]-10-formyl-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 155145550
(3S)-N-[(2,4-difluorophenyl)methyl]-6-methyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 67977420
N-[(2,4-difluorophenyl)methyl]-3',4',10-trimethyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 169236735
methyl 2-[(1R,10S,13R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-10-methyl-5,8-dioxo-6-phenylmethoxy-13-sulfanyl-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-13-yl]acetate
CID 169314397
(1R,10S,13S)-3'-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 169314898

Frequently Asked Questions

What is the IUPAC name of (1R,10S,11S,13S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
The IUPAC name of (1R,10S,11S,13S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (CID 163235246) is (1R,10S,11S,13S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.
What is the SMILES notation for (1R,10S,11S,13S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
The canonical SMILES for (1R,10S,11S,13S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is C[C@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]2CN1C(=O)c1c(OCc3ccccc3)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn12.
What is the InChIKey of (1R,10S,11S,13S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
The InChIKey is YXGOKILQFIXUKB-VHBYEJSKSA-N. The full InChI is InChI=1S/C35H43F2N3O6Si/c1-21-24(20-46-47(5,6)35(2,3)4)14-29(41)28-18-39(21)34(44)30-32(45-19-22-10-8-7-9-11-22)31(42)26(17-40(28)30)33(43)38-16-23-12-13-25(36)15-27(23)37/h7-13,15,17,21,24,28-29,41H,14,16,18-20H2,1-6H3,(H,38,43)/t21-,24+,28+,29-/m0/s1.
What are the key properties of (1R,10S,11S,13S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
(1R,10S,11S,13S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide has a molecular weight of 667.83 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11S,13S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is sourced from PubChem (CID 163235246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).