(6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-6'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide

C20H18F3N5O6 — CID 88893749

IUPAC(6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-6'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide
SMILESC[C@@H]1OCCN2c3c(cc4c(C(=O)NCC(F)F)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12
InChIInChI=1S/C20H18F3N5O6/c1-7-15-20(17(30)25-19(32)26-18(20)31)5-8-4-9-12(16(29)24-6-10(21)22)27-34-14(9)11(23)13(8)28(15)2-3-33-7/h4,7,10,15H,2-3,5-6H2,1H3,(H,24,29)(H2,25,26,30,31,32)/t7-,15+/m0/s1
InChIKeyWRWQHYMCCYKCMJ-NZFNHWASSA-N
MW481.39 g/mol
LogP0.46
Rot. Bonds3

About (6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-6'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide

(6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-6'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide (PubChem CID 88893749) has the molecular formula C20H18F3N5O6 and a molecular weight of 481.39 g/mol. Its IUPAC name is (6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-6'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide.

Molecular Properties

Compound Name(6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-6'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide
PubChem CID88893749
Molecular FormulaC20H18F3N5O6
Molecular Weight481.39 g/mol
Exact Mass481.12
IUPAC Name(6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-6'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide
SMILESC[C@@H]1OCCN2c3c(cc4c(C(=O)NCC(F)F)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12
InChIInChI=1S/C20H18F3N5O6/c1-7-15-20(17(30)25-19(32)26-18(20)31)5-8-4-9-12(16(29)24-6-10(21)22)27-34-14(9)11(23)13(8)28(15)2-3-33-7/h4,7,10,15H,2-3,5-6H2,1H3,(H,24,29)(H2,25,26,30,31,32)/t7-,15+/m0/s1
InChIKeyWRWQHYMCCYKCMJ-NZFNHWASSA-N
XLogP0.46
TPSA142.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.39
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-6'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-6'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide?
The IUPAC name of (6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-6'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide (CID 88893749) is (6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-6'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide.
What is the SMILES notation for (6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-6'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide?
The canonical SMILES for (6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-6'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide is C[C@@H]1OCCN2c3c(cc4c(C(=O)NCC(F)F)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12.
What is the InChIKey of (6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-6'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide?
The InChIKey is WRWQHYMCCYKCMJ-NZFNHWASSA-N. The full InChI is InChI=1S/C20H18F3N5O6/c1-7-15-20(17(30)25-19(32)26-18(20)31)5-8-4-9-12(16(29)24-6-10(21)22)27-34-14(9)11(23)13(8)28(15)2-3-33-7/h4,7,10,15H,2-3,5-6H2,1H3,(H,24,29)(H2,25,26,30,31,32)/t7-,15+/m0/s1.
What are the key properties of (6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-6'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide?
(6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-6'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide has a molecular weight of 481.39 g/mol, XLogP of 0.46, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6'S,7'S)-N-(2,2-difluoroethyl)-17'-fluoro-6'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide is sourced from PubChem (CID 88893749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).