(9R,12R)-6-ethyl-21-fluoro-8,9-dimethyl-12-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

C27H36FN5O4 — CID 70934676

IUPAC(9R,12R)-6-ethyl-21-fluoro-8,9-dimethyl-12-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
SMILESCCC1NCCOc2cc(F)ccc2CCCNC(=O)[C@@H](Cc2ccncc2)NC(=O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C27H36FN5O4/c1-4-22-27(36)33(3)18(2)25(34)32-23(16-19-9-12-29-13-10-19)26(35)31-11-5-6-20-7-8-21(28)17-24(20)37-15-14-30-22/h7-10,12-13,17-18,22-23,30H,4-6,11,14-16H2,1-3H3,(H,31,35)(H,32,34)/t18-,22?,23-/m1/s1
InChIKeyAXJYAABAOGXHNF-GHVLARLOSA-N
MW513.61 g/mol
LogP1.60
Rot. Bonds3

About (9R,12R)-6-ethyl-21-fluoro-8,9-dimethyl-12-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

(9R,12R)-6-ethyl-21-fluoro-8,9-dimethyl-12-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (PubChem CID 70934676) has the molecular formula C27H36FN5O4 and a molecular weight of 513.61 g/mol. Its IUPAC name is (9R,12R)-6-ethyl-21-fluoro-8,9-dimethyl-12-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione.

Molecular Properties

Compound Name(9R,12R)-6-ethyl-21-fluoro-8,9-dimethyl-12-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
PubChem CID70934676
Molecular FormulaC27H36FN5O4
Molecular Weight513.61 g/mol
Exact Mass513.28
IUPAC Name(9R,12R)-6-ethyl-21-fluoro-8,9-dimethyl-12-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
SMILESCCC1NCCOc2cc(F)ccc2CCCNC(=O)[C@@H](Cc2ccncc2)NC(=O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C27H36FN5O4/c1-4-22-27(36)33(3)18(2)25(34)32-23(16-19-9-12-29-13-10-19)26(35)31-11-5-6-20-7-8-21(28)17-24(20)37-15-14-30-22/h7-10,12-13,17-18,22-23,30H,4-6,11,14-16H2,1-3H3,(H,31,35)(H,32,34)/t18-,22?,23-/m1/s1
InChIKeyAXJYAABAOGXHNF-GHVLARLOSA-N
XLogP1.60
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9R,12R)-6-ethyl-21-fluoro-8,9-dimethyl-12-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Frequently Asked Questions

What is the IUPAC name of (9R,12R)-6-ethyl-21-fluoro-8,9-dimethyl-12-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?
The IUPAC name of (9R,12R)-6-ethyl-21-fluoro-8,9-dimethyl-12-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (CID 70934676) is (9R,12R)-6-ethyl-21-fluoro-8,9-dimethyl-12-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione.
What is the SMILES notation for (9R,12R)-6-ethyl-21-fluoro-8,9-dimethyl-12-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?
The canonical SMILES for (9R,12R)-6-ethyl-21-fluoro-8,9-dimethyl-12-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione is CCC1NCCOc2cc(F)ccc2CCCNC(=O)[C@@H](Cc2ccncc2)NC(=O)[C@@H](C)N(C)C1=O.
What is the InChIKey of (9R,12R)-6-ethyl-21-fluoro-8,9-dimethyl-12-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?
The InChIKey is AXJYAABAOGXHNF-GHVLARLOSA-N. The full InChI is InChI=1S/C27H36FN5O4/c1-4-22-27(36)33(3)18(2)25(34)32-23(16-19-9-12-29-13-10-19)26(35)31-11-5-6-20-7-8-21(28)17-24(20)37-15-14-30-22/h7-10,12-13,17-18,22-23,30H,4-6,11,14-16H2,1-3H3,(H,31,35)(H,32,34)/t18-,22?,23-/m1/s1.
What are the key properties of (9R,12R)-6-ethyl-21-fluoro-8,9-dimethyl-12-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?
(9R,12R)-6-ethyl-21-fluoro-8,9-dimethyl-12-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione has a molecular weight of 513.61 g/mol, XLogP of 1.60, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,12R)-6-ethyl-21-fluoro-8,9-dimethyl-12-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione is sourced from PubChem (CID 70934676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).