(4'R,6'S,7'S)-17'-chloro-4',6',13'-trimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione

C18H18ClN5O5 — CID 58457177

IUPAC(4'R,6'S,7'S)-17'-chloro-4',6',13'-trimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione
SMILESCc1noc2c(Cl)c3c(nc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31
InChIInChI=1S/C18H18ClN5O5/c1-6-5-24-12-9(20-11-7(2)23-29-13(11)10(12)19)4-18(14(24)8(3)28-6)15(25)21-17(27)22-16(18)26/h6,8,14H,4-5H2,1-3H3,(H2,21,22,25,26,27)/t6-,8+,14-/m1/s1
InChIKeyLHILYOACGPWLNT-FJHODICESA-N
MW419.83 g/mol
LogP1.08
Rot. Bonds

About (4'R,6'S,7'S)-17'-chloro-4',6',13'-trimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione

(4'R,6'S,7'S)-17'-chloro-4',6',13'-trimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione (PubChem CID 58457177) has the molecular formula C18H18ClN5O5 and a molecular weight of 419.83 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-chloro-4',6',13'-trimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione.

Molecular Properties

Compound Name(4'R,6'S,7'S)-17'-chloro-4',6',13'-trimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione
PubChem CID58457177
Molecular FormulaC18H18ClN5O5
Molecular Weight419.83 g/mol
Exact Mass419.10
IUPAC Name(4'R,6'S,7'S)-17'-chloro-4',6',13'-trimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione
SMILESCc1noc2c(Cl)c3c(nc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31
InChIInChI=1S/C18H18ClN5O5/c1-6-5-24-12-9(20-11-7(2)23-29-13(11)10(12)19)4-18(14(24)8(3)28-6)15(25)21-17(27)22-16(18)26/h6,8,14H,4-5H2,1-3H3,(H2,21,22,25,26,27)/t6-,8+,14-/m1/s1
InChIKeyLHILYOACGPWLNT-FJHODICESA-N
XLogP1.08
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.83
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4'R,6'S,7'S)-17'-chloro-4',6',13'-trimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-17'-chloro-4',6',13'-trimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione?
The IUPAC name of (4'R,6'S,7'S)-17'-chloro-4',6',13'-trimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione (CID 58457177) is (4'R,6'S,7'S)-17'-chloro-4',6',13'-trimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione.
What is the SMILES notation for (4'R,6'S,7'S)-17'-chloro-4',6',13'-trimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione?
The canonical SMILES for (4'R,6'S,7'S)-17'-chloro-4',6',13'-trimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione is Cc1noc2c(Cl)c3c(nc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31.
What is the InChIKey of (4'R,6'S,7'S)-17'-chloro-4',6',13'-trimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione?
The InChIKey is LHILYOACGPWLNT-FJHODICESA-N. The full InChI is InChI=1S/C18H18ClN5O5/c1-6-5-24-12-9(20-11-7(2)23-29-13(11)10(12)19)4-18(14(24)8(3)28-6)15(25)21-17(27)22-16(18)26/h6,8,14H,4-5H2,1-3H3,(H2,21,22,25,26,27)/t6-,8+,14-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-chloro-4',6',13'-trimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione?
(4'R,6'S,7'S)-17'-chloro-4',6',13'-trimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione has a molecular weight of 419.83 g/mol, XLogP of 1.08, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6'S,7'S)-17'-chloro-4',6',13'-trimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione is sourced from PubChem (CID 58457177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).