(4'R,6'S,7'S)-N-cyclopropyl-17'-fluoro-4',6'-dimethyl-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

C22H22FN5O6 — CID 67433630

IUPAC(4'R,6'S,7'S)-N-cyclopropyl-17'-fluoro-4',6'-dimethyl-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]1CN2c3c(cc4c(C(=O)NC5CC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C22H22FN5O6/c1-8-7-28-15-10(5-12-14(18(29)24-11-3-4-11)27-34-16(12)13(15)23)6-22(17(28)9(2)33-8)19(30)25-21(32)26-20(22)31/h5,8-9,11,17H,3-4,6-7H2,1-2H3,(H,24,29)(H2,25,26,30,31,32)/t8-,9+,17-/m1/s1
InChIKeyWCEOKXPRCLIMMP-KSRUKNBBSA-N
MW471.45 g/mol
LogP0.75
Rot. Bonds2

About (4'R,6'S,7'S)-N-cyclopropyl-17'-fluoro-4',6'-dimethyl-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

(4'R,6'S,7'S)-N-cyclopropyl-17'-fluoro-4',6'-dimethyl-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 67433630) has the molecular formula C22H22FN5O6 and a molecular weight of 471.45 g/mol. Its IUPAC name is (4'R,6'S,7'S)-N-cyclopropyl-17'-fluoro-4',6'-dimethyl-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(4'R,6'S,7'S)-N-cyclopropyl-17'-fluoro-4',6'-dimethyl-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 CID67433630
Molecular FormulaC22H22FN5O6
Molecular Weight471.45 g/mol
Exact Mass471.16
IUPAC Name(4'R,6'S,7'S)-N-cyclopropyl-17'-fluoro-4',6'-dimethyl-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]1CN2c3c(cc4c(C(=O)NC5CC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C22H22FN5O6/c1-8-7-28-15-10(5-12-14(18(29)24-11-3-4-11)27-34-16(12)13(15)23)6-22(17(28)9(2)33-8)19(30)25-21(32)26-20(22)31/h5,8-9,11,17H,3-4,6-7H2,1-2H3,(H,24,29)(H2,25,26,30,31,32)/t8-,9+,17-/m1/s1
InChIKeyWCEOKXPRCLIMMP-KSRUKNBBSA-N
XLogP0.75
TPSA142.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.45
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4'R,6'S,7'S)-N-cyclopropyl-17'-fluoro-4',6'-dimethyl-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 (4'R,6'S,7'S)-N-cyclopropyl-17'-fluoro-4',6'-dimethyl-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 (4'R,6'S,7'S)-N-cyclopropyl-17'-fluoro-4',6'-dimethyl-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 67433630) is (4'R,6'S,7'S)-N-cyclopropyl-17'-fluoro-4',6'-dimethyl-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 (4'R,6'S,7'S)-N-cyclopropyl-17'-fluoro-4',6'-dimethyl-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 (4'R,6'S,7'S)-N-cyclopropyl-17'-fluoro-4',6'-dimethyl-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]1CN2c3c(cc4c(C(=O)NC5CC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.
What is the InChIKey of (4'R,6'S,7'S)-N-cyclopropyl-17'-fluoro-4',6'-dimethyl-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 WCEOKXPRCLIMMP-KSRUKNBBSA-N. The full InChI is InChI=1S/C22H22FN5O6/c1-8-7-28-15-10(5-12-14(18(29)24-11-3-4-11)27-34-16(12)13(15)23)6-22(17(28)9(2)33-8)19(30)25-21(32)26-20(22)31/h5,8-9,11,17H,3-4,6-7H2,1-2H3,(H,24,29)(H2,25,26,30,31,32)/t8-,9+,17-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-N-cyclopropyl-17'-fluoro-4',6'-dimethyl-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?
(4'R,6'S,7'S)-N-cyclopropyl-17'-fluoro-4',6'-dimethyl-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 471.45 g/mol, XLogP of 0.75, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6'S,7'S)-N-cyclopropyl-17'-fluoro-4',6'-dimethyl-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 67433630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).