(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

C29H27F2N3O5 — CID 163235271

IUPAC(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
SMILES[2H]C([2H])([2H])O[C@H]1C=C[C@H](C)N2C[C@H]1n1cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(OCc3ccccc3)c1C2=O
InChIInChI=1S/C29H27F2N3O5/c1-17-8-11-24(38-2)23-15-33(17)29(37)25-27(39-16-18-6-4-3-5-7-18)26(35)21(14-34(23)25)28(36)32-13-19-9-10-20(30)12-22(19)31/h3-12,14,17,23-24H,13,15-16H2,1-2H3,(H,32,36)/t17-,23+,24-/m0/s1/i2D3
InChIKeyHGYROWUEZNGACX-HBFSYQOPSA-N
MW538.57 g/mol
LogP3.61
Rot. Bonds8

About (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

(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 (PubChem CID 163235271) has the molecular formula C29H27F2N3O5 and a molecular weight of 538.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163235271
Molecular FormulaC29H27F2N3O5
Molecular Weight538.57 g/mol
Exact Mass538.21
IUPAC Name(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
SMILES[2H]C([2H])([2H])O[C@H]1C=C[C@H](C)N2C[C@H]1n1cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(OCc3ccccc3)c1C2=O
InChIInChI=1S/C29H27F2N3O5/c1-17-8-11-24(38-2)23-15-33(17)29(37)25-27(39-16-18-6-4-3-5-7-18)26(35)21(14-34(23)25)28(36)32-13-19-9-10-20(30)12-22(19)31/h3-12,14,17,23-24H,13,15-16H2,1-2H3,(H,32,36)/t17-,23+,24-/m0/s1/i2D3
InChIKeyHGYROWUEZNGACX-HBFSYQOPSA-N
XLogP3.61
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.57
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

[(1R,10S,13R)-10-methyl-5,8-dioxo-6-phenylmethoxy-4-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-trien-13-yl] benzoate
CID 163235107
(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
N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-13-methyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 175768900
(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
(1R,10S,13R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10S,13R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;ethanol
CID 164957940
(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
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
(4Z)-N-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-1,10-dioxo-11-phenylmethoxy-3,6-dihydropyrido[1,2-a][1,4]diazocine-9-carboxamide
CID 163235277
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
(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
(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,13S)-13-hydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 163235162

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C([2H])([2H])O[C@H]1C=C[C@H](C)N2C[C@H]1n1cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(OCc3ccccc3)c1C2=O.
What is the InChIKey of (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?
The InChIKey is HGYROWUEZNGACX-HBFSYQOPSA-N. The full InChI is InChI=1S/C29H27F2N3O5/c1-17-8-11-24(38-2)23-15-33(17)29(37)25-27(39-16-18-6-4-3-5-7-18)26(35)21(14-34(23)25)28(36)32-13-19-9-10-20(30)12-22(19)31/h3-12,14,17,23-24H,13,15-16H2,1-2H3,(H,32,36)/t17-,23+,24-/m0/s1/i2D3.
What are the key properties of (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?
(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 has a molecular weight of 538.57 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163235271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).