(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-pyridin-4-ylethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione

C26H25FN4O5 — CID 58457136

IUPAC(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-pyridin-4-ylethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
SMILESC[C@@H]1CN2c3c(cc4c(CCc5ccncc5)noc4c3F)CC3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C26H25FN4O5/c1-13-12-31-22-16(11-26(24(31)14(2)35-13)19(32)10-20(33)29-25(26)34)9-17-18(30-36-23(17)21(22)27)4-3-15-5-7-28-8-6-15/h5-9,13-14,24H,3-4,10-12H2,1-2H3,(H,29,33,34)/t13-,14+,24-,26?/m1/s1
InChIKeyPLZHPTKOQPAMAH-FIAVQZGDSA-N
MW492.51 g/mol
LogP2.29
Rot. Bonds3

About (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-pyridin-4-ylethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione

(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-pyridin-4-ylethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione (PubChem CID 58457136) has the molecular formula C26H25FN4O5 and a molecular weight of 492.51 g/mol. Its IUPAC name is (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-pyridin-4-ylethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione.

Molecular Properties

Compound Name(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-pyridin-4-ylethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
PubChem CID58457136
Molecular FormulaC26H25FN4O5
Molecular Weight492.51 g/mol
Exact Mass492.18
IUPAC Name(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-pyridin-4-ylethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
SMILESC[C@@H]1CN2c3c(cc4c(CCc5ccncc5)noc4c3F)CC3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C26H25FN4O5/c1-13-12-31-22-16(11-26(24(31)14(2)35-13)19(32)10-20(33)29-25(26)34)9-17-18(30-36-23(17)21(22)27)4-3-15-5-7-28-8-6-15/h5-9,13-14,24H,3-4,10-12H2,1-2H3,(H,29,33,34)/t13-,14+,24-,26?/m1/s1
InChIKeyPLZHPTKOQPAMAH-FIAVQZGDSA-N
XLogP2.29
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-pyridin-4-ylethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-pyridin-4-ylethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione?
The IUPAC name of (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-pyridin-4-ylethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione (CID 58457136) is (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-pyridin-4-ylethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione.
What is the SMILES notation for (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-pyridin-4-ylethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione?
The canonical SMILES for (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-pyridin-4-ylethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione is C[C@@H]1CN2c3c(cc4c(CCc5ccncc5)noc4c3F)CC3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1.
What is the InChIKey of (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-pyridin-4-ylethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione?
The InChIKey is PLZHPTKOQPAMAH-FIAVQZGDSA-N. The full InChI is InChI=1S/C26H25FN4O5/c1-13-12-31-22-16(11-26(24(31)14(2)35-13)19(32)10-20(33)29-25(26)34)9-17-18(30-36-23(17)21(22)27)4-3-15-5-7-28-8-6-15/h5-9,13-14,24H,3-4,10-12H2,1-2H3,(H,29,33,34)/t13-,14+,24-,26?/m1/s1.
What are the key properties of (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-pyridin-4-ylethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione?
(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-pyridin-4-ylethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione has a molecular weight of 492.51 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-pyridin-4-ylethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione is sourced from PubChem (CID 58457136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).